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

C17H14ClNO3S — CID 28860318

IUPAC2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
SMILESO=C(/C=C/c1ccc(Cl)cc1)Nc1sc2c(c1C(=O)O)CCC2
InChIInChI=1S/C17H14ClNO3S/c18-11-7-4-10(5-8-11)6-9-14(20)19-16-15(17(21)22)12-2-1-3-13(12)23-16/h4-9H,1-3H2,(H,19,20)(H,21,22)/b9-6+
InChIKeyKYXJKIJBAORZFC-RMKNXTFCSA-N
MW347.82 g/mol
LogP4.24
Rot. Bonds4

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

2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (PubChem CID 28860318) has the molecular formula C17H14ClNO3S and a molecular weight of 347.82 g/mol. Its IUPAC name is 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
PubChem CID28860318
Molecular FormulaC17H14ClNO3S
Molecular Weight347.82 g/mol
Exact Mass347.04
IUPAC Name2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
SMILESO=C(/C=C/c1ccc(Cl)cc1)Nc1sc2c(c1C(=O)O)CCC2
InChIInChI=1S/C17H14ClNO3S/c18-11-7-4-10(5-8-11)6-9-14(20)19-16-15(17(21)22)12-2-1-3-13(12)23-16/h4-9H,1-3H2,(H,19,20)(H,21,22)/b9-6+
InChIKeyKYXJKIJBAORZFC-RMKNXTFCSA-N
XLogP4.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid with MolForge

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Related Compounds

ethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4198194
2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 827845
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860339
2-(3-phenylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 953842
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17195673
2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6279358
2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1290964
methyl 2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1351461
2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4503672
propan-2-yl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 6008706
methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4102534
methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 6258614

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The IUPAC name of 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (CID 28860318) is 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is O=C(/C=C/c1ccc(Cl)cc1)Nc1sc2c(c1C(=O)O)CCC2.
What is the InChIKey of 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The InChIKey is KYXJKIJBAORZFC-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H14ClNO3S/c18-11-7-4-10(5-8-11)6-9-14(20)19-16-15(17(21)22)12-2-1-3-13(12)23-16/h4-9H,1-3H2,(H,19,20)(H,21,22)/b9-6+.
What are the key properties of 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid has a molecular weight of 347.82 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is sourced from PubChem (CID 28860318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).