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

C17H15NO3S — CID 5424189

IUPAC2-[[(E)-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
SMILESO=C(/C=C/c1ccccc1)Nc1sc2c(c1C(=O)O)CCC2
InChIInChI=1S/C17H15NO3S/c19-14(10-9-11-5-2-1-3-6-11)18-16-15(17(20)21)12-7-4-8-13(12)22-16/h1-3,5-6,9-10H,4,7-8H2,(H,18,19)(H,20,21)/b10-9+
InChIKeyYBAABLZLODMXCY-MDZDMXLPSA-N
MW313.38 g/mol
LogP3.59
Rot. Bonds4

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

2-[[(E)-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (PubChem CID 5424189) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[[(E)-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(E)-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
PubChem CID5424189
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name2-[[(E)-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
SMILESO=C(/C=C/c1ccccc1)Nc1sc2c(c1C(=O)O)CCC2
InChIInChI=1S/C17H15NO3S/c19-14(10-9-11-5-2-1-3-6-11)18-16-15(17(20)21)12-7-4-8-13(12)22-16/h1-3,5-6,9-10H,4,7-8H2,(H,18,19)(H,20,21)/b10-9+
InChIKeyYBAABLZLODMXCY-MDZDMXLPSA-N
XLogP3.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The IUPAC name of 2-[[(E)-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (CID 5424189) is 2-[[(E)-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[(E)-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[(E)-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is O=C(/C=C/c1ccccc1)Nc1sc2c(c1C(=O)O)CCC2.
What is the InChIKey of 2-[[(E)-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The InChIKey is YBAABLZLODMXCY-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H15NO3S/c19-14(10-9-11-5-2-1-3-6-11)18-16-15(17(20)21)12-7-4-8-13(12)22-16/h1-3,5-6,9-10H,4,7-8H2,(H,18,19)(H,20,21)/b10-9+.
What are the key properties of 2-[[(E)-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
2-[[(E)-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-phenylprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is sourced from PubChem (CID 5424189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).