[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate

C16H13N3O3S — CID 7783740

IUPAC[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
SMILESN#Cc1c(NC(=O)COC(=O)c2ccncc2)sc2c1CCC2
InChIInChI=1S/C16H13N3O3S/c17-8-12-11-2-1-3-13(11)23-15(12)19-14(20)9-22-16(21)10-4-6-18-7-5-10/h4-7H,1-3,9H2,(H,19,20)
InChIKeyJMATVDQCQAVTIG-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.30
Rot. Bonds4

About [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate

[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 7783740) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
PubChem CID7783740
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
SMILESN#Cc1c(NC(=O)COC(=O)c2ccncc2)sc2c1CCC2
InChIInChI=1S/C16H13N3O3S/c17-8-12-11-2-1-3-13(11)23-15(12)19-14(20)9-22-16(21)10-4-6-18-7-5-10/h4-7H,1-3,9H2,(H,19,20)
InChIKeyJMATVDQCQAVTIG-UHFFFAOYSA-N
XLogP2.30
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 2363966
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478267
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783742
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791972
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 7574893
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2406494
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2365386
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 35792292
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8530628
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] propanoate
CID 7851205
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 3607879
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7649874

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate (CID 7783740) is [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate is N#Cc1c(NC(=O)COC(=O)c2ccncc2)sc2c1CCC2.
What is the InChIKey of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is JMATVDQCQAVTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c17-8-12-11-2-1-3-13(11)23-15(12)19-14(20)9-22-16(21)10-4-6-18-7-5-10/h4-7H,1-3,9H2,(H,19,20).
What are the key properties of [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate?
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate has a molecular weight of 327.37 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate is sourced from PubChem (CID 7783740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).