MASM7

CAT: 0127-BUP03989-03Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP03989-03Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

920868-45-7

Purity

=98%

Smiles

CC(Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)Nc1sc2CCCc2c1C(N)=O

Chemical Information

2-(2-((5-cyclopropyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl)propanamido)-4H,5H,6H-cyclopenta(b)thiophene-3-carboxamide

CAS Number	920868-45-7
PubChem CID	16347380
IUPAC Name	2-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
Molecular Formula	C22H23N5O2S2
Molecular Weight	453.6
XLogP	3.9
Topological Polar Surface Area	156
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	31
Formal Charge	0
Complexity	687

SMILES

CC(C(=O)NC1=C(C2=C(S1)CCC2)C(=O)N)SC3=NN=C(N3C4=CC=CC=C4)C5CC5

InChI

InChI=1S/C22H23N5O2S2/c1-12(20(29)24-21-17(18(23)28)15-8-5-9-16(15)31-21)30-22-26-25-19(13-10-11-13)27(22)14-6-3-2-4-7-14/h2-4,6-7,12-13H,5,8-11H2,1H3,(H2,23,28)(H,24,29)

InChIKey

MTAWXPCGCQTSOJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 920868-45-7

CID: 16347380

Formula: C22H23N5O2S2

MW: 453.6

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	453.6
XLogP3	3.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	453.12931734
Monoisotopic Mass	453.12931734
Topological Polar Surface Area	156 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	687
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
C03591-01	MASM7

MASM7

Chemical Information

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