5-(4-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]thiophene-2-carboxamide

C17H16ClNO2S — CID 111661586

IUPAC5-(4-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]thiophene-2-carboxamide
SMILESO=C(N[C@@H]1C=C[C@H](CO)C1)c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C17H16ClNO2S/c18-13-4-2-12(3-5-13)15-7-8-16(22-15)17(21)19-14-6-1-11(9-14)10-20/h1-8,11,14,20H,9-10H2,(H,19,21)/t11-,14+/m0/s1
InChIKeyTUSVUZDGIXKUQY-SMDDNHRTSA-N
MW333.84 g/mol
LogP3.74
Rot. Bonds4

About 5-(4-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]thiophene-2-carboxamide

5-(4-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]thiophene-2-carboxamide (PubChem CID 111661586) has the molecular formula C17H16ClNO2S and a molecular weight of 333.84 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]thiophene-2-carboxamide
PubChem CID111661586
Molecular FormulaC17H16ClNO2S
Molecular Weight333.84 g/mol
Exact Mass333.06
IUPAC Name5-(4-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]thiophene-2-carboxamide
SMILESO=C(N[C@@H]1C=C[C@H](CO)C1)c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C17H16ClNO2S/c18-13-4-2-12(3-5-13)15-7-8-16(22-15)17(21)19-14-6-1-11(9-14)10-20/h1-8,11,14,20H,9-10H2,(H,19,21)/t11-,14+/m0/s1
InChIKeyTUSVUZDGIXKUQY-SMDDNHRTSA-N
XLogP3.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]thiophene-2-carboxamide (CID 111661586) is 5-(4-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]thiophene-2-carboxamide is O=C(N[C@@H]1C=C[C@H](CO)C1)c1ccc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]thiophene-2-carboxamide?
The InChIKey is TUSVUZDGIXKUQY-SMDDNHRTSA-N. The full InChI is InChI=1S/C17H16ClNO2S/c18-13-4-2-12(3-5-13)15-7-8-16(22-15)17(21)19-14-6-1-11(9-14)10-20/h1-8,11,14,20H,9-10H2,(H,19,21)/t11-,14+/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]thiophene-2-carboxamide?
5-(4-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]thiophene-2-carboxamide has a molecular weight of 333.84 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 111661586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).