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Compound Fr12434

CAT: 0931-Fr12434-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr12434-02Size:2 mg
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CAS Number
118465-49-9
Bioactivity
Compound Fr12434, with CAS No. 118465-49-9, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr12434 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
Smiles
COC(=O)C1=CC2=C(N1)SC=C2
Molecular Formula
C8H7NO2S
Molecular Weight
181.21
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

methyl 6H-thieno(2,3-b)pyrrole-5-carboxylate
CAS Number118465-49-9
PubChem CID7164601
IUPAC Namemethyl 6H-thieno[2,3-b]pyrrole-5-carboxylate
Molecular FormulaC8H7NO2S
Molecular Weight181.21
XLogP2.2
Topological Polar Surface Area70.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity197
SMILES
COC(=O)C1=CC2=C(N1)SC=C2
InChI
InChI=1S/C8H7NO2S/c1-11-8(10)6-4-5-2-3-12-7(5)9-6/h2-4,9H,1H3
InChIKey
YBIAQTPXONLBJG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of methyl 6H-thieno(2,3-b)pyrrole-5-carboxylate
CAS: 118465-49-9
CID: 7164601
Formula: C8H7NO2S
MW: 181.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight181.21
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass181.01974964
Monoisotopic Mass181.01974964
Topological Polar Surface Area70.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity197
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
Fr12444-01Compound Fr12444
Fr12834-01Compound Fr12834
Fr12431-01Compound Fr12431
Fr12438-01Compound Fr12438
Fr14234-01Compound Fr14234
Fr12494-01Compound Fr12494
Fr12432-01Compound Fr12432
Fr12430-01Compound Fr12430
Fr12404-01Compound Fr12404
Fr14434-01Compound Fr14434

Alternative Products

CatalogName
ALX-550-516-M025Compound A
XXC35825-01Compound 3a
HY-14176-01Compound E
255023-01Compound 401
HY-U00358Compound 2
1898-200Compound 34
2573-5Compound 112254
MBS3613444-01Compound W
MBS3613725-01Compound 3344
MBS3613756-01Compound 23

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