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Zelpolib

CAT: 0926-BDB93226-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-BDB93226-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
701932-26-5
Smiles
O=C (OC) C=1C=C (SC1NC (=S) NNC (=O) CCC2=CC=C (O) C (O) =C2) C=3C=CC=CC3
Molecular Formula
C22H21N3O5S2
Molecular Weight
471.6 g/mol
Controlled
No

Chemical Information

Zelpolib
CAS Number701932-26-5
PubChem CID2206351
IUPAC Namemethyl 2-[[3-(3,4-dihydroxyphenyl)propanoylamino]carbamothioylamino]-5-phenylthiophene-3-carboxylate
Molecular FormulaC22H21N3O5S2
Molecular Weight471.6
XLogP4.3
Topological Polar Surface Area180
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity661
SMILES
COC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=S)NNC(=O)CCC3=CC(=C(C=C3)O)O
InChI
InChI=1S/C22H21N3O5S2/c1-30-21(29)15-12-18(14-5-3-2-4-6-14)32-20(15)23-22(31)25-24-19(28)10-8-13-7-9-16(26)17(27)11-13/h2-7,9,11-12,26-27H,8,10H2,1H3,(H,24,28)(H2,23,25,31)
InChIKey
GEOYTUHZFJZPSB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Zelpolib
CAS: 701932-26-5
CID: 2206351
Formula: C22H21N3O5S2
MW: 471.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight471.6
XLogP34.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass471.09226313
Monoisotopic Mass471.09226313
Topological Polar Surface Area180 Ų
Heavy Atom Count32
Formal Charge0
Complexity661
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

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CatalogName
T68837-01Zelpolib

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