3-chloro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzothiophene-2-carboxamide

C15H14ClNO2S — CID 111661150

IUPAC3-chloro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(N[C@@H]1C=C[C@H](CO)C1)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H14ClNO2S/c16-13-11-3-1-2-4-12(11)20-14(13)15(19)17-10-6-5-9(7-10)8-18/h1-6,9-10,18H,7-8H2,(H,17,19)/t9-,10+/m0/s1
InChIKeyHYGXUQHNCOWKCJ-VHSXEESVSA-N
MW307.80 g/mol
LogP3.22
Rot. Bonds3

About 3-chloro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzothiophene-2-carboxamide

3-chloro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzothiophene-2-carboxamide (PubChem CID 111661150) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is 3-chloro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzothiophene-2-carboxamide
PubChem CID111661150
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name3-chloro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(N[C@@H]1C=C[C@H](CO)C1)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H14ClNO2S/c16-13-11-3-1-2-4-12(11)20-14(13)15(19)17-10-6-5-9(7-10)8-18/h1-6,9-10,18H,7-8H2,(H,17,19)/t9-,10+/m0/s1
InChIKeyHYGXUQHNCOWKCJ-VHSXEESVSA-N
XLogP3.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-benzothiophene-2-carboxamide
CID 2973977
3-chloro-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-benzothiophene-2-carboxamide
CID 1250772
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
4-chloro-1-hydroxy-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]naphthalene-2-carboxamide
CID 111860717
methyl (2S)-2-[(1S,4S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate
CID 93310120
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-1-benzothiophene-2-carboxamide
CID 4012468
3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide
CID 107844908
3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
3-chloro-N-[(3S)-2-oxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 889632
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 7047579

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzothiophene-2-carboxamide (CID 111661150) is 3-chloro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzothiophene-2-carboxamide is O=C(N[C@@H]1C=C[C@H](CO)C1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is HYGXUQHNCOWKCJ-VHSXEESVSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c16-13-11-3-1-2-4-12(11)20-14(13)15(19)17-10-6-5-9(7-10)8-18/h1-6,9-10,18H,7-8H2,(H,17,19)/t9-,10+/m0/s1.
What are the key properties of 3-chloro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 307.80 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 111661150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).