2-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C18H15N3O2S — CID 711961

IUPAC2-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESN#C/C(=C\c1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C18H15N3O2S/c19-10-12(9-11-5-2-1-3-6-11)17(23)21-18-15(16(20)22)13-7-4-8-14(13)24-18/h1-3,5-6,9H,4,7-8H2,(H2,20,22)(H,21,23)/b12-9+
InChIKeyPNVNLLQXFCBSLC-FMIVXFBMSA-N
MW337.40 g/mol
LogP2.88
Rot. Bonds4

About 2-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 711961) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID711961
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name2-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESN#C/C(=C\c1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C18H15N3O2S/c19-10-12(9-11-5-2-1-3-6-11)17(23)21-18-15(16(20)22)13-7-4-8-14(13)24-18/h1-3,5-6,9H,4,7-8H2,(H2,20,22)(H,21,23)/b12-9+
InChIKeyPNVNLLQXFCBSLC-FMIVXFBMSA-N
XLogP2.88
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide with MolForge

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide
CID 766948
5-Phenyl-2-Ureidothiophene-3-Carboxamide
CID 6419765
2-[(2-Fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 700253
2-Benzamido-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 678544
2-Benzoylamino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid amide
CID 712900
2-amino-N-phenethyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 830161
2-(3-Methylbenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 690904
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)benzamide
CID 755421
2-((4-(1,1-Dimethylethyl)benzoyl)amino)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxamide
CID 984977
2-(Thiophene-2-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 675901
2-[(4-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 675164
2-(Benzoylamino)-N-isopropyl-4,5-dimethyl-3-thiophenecarboxamide
CID 569946

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 711961) is 2-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is N#C/C(=C\c1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2.
What is the InChIKey of 2-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is PNVNLLQXFCBSLC-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H15N3O2S/c19-10-12(9-11-5-2-1-3-6-11)17(23)21-18-15(16(20)22)13-7-4-8-14(13)24-18/h1-3,5-6,9H,4,7-8H2,(H2,20,22)(H,21,23)/b12-9+.
What are the key properties of 2-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 337.40 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 711961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).