3-chloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide

C16H11ClFNOS — CID 898398

IUPAC3-chloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H11ClFNOS/c17-14-12-3-1-2-4-13(12)21-15(14)16(20)19-9-10-5-7-11(18)8-6-10/h1-8H,9H2,(H,19,20)
InChIKeyRPQBAICVVAGZOD-UHFFFAOYSA-N
MW319.79 g/mol
LogP4.62
Rot. Bonds3

About 3-chloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 898398) has the molecular formula C16H11ClFNOS and a molecular weight of 319.79 g/mol. Its IUPAC name is 3-chloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID898398
Molecular FormulaC16H11ClFNOS
Molecular Weight319.79 g/mol
Exact Mass319.02
IUPAC Name3-chloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H11ClFNOS/c17-14-12-3-1-2-4-13(12)21-15(14)16(20)19-9-10-5-7-11(18)8-6-10/h1-8H,9H2,(H,19,20)
InChIKeyRPQBAICVVAGZOD-UHFFFAOYSA-N
XLogP4.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-cyclopropyl-6-methyl-1-benzothiophene-2-carboxamide
CID 903260
3-Chlorobenzo(b)thiophene-2-carboxamide
CID 607052
3-chloro-N-cyclopropyl-1-benzothiophene-2-carboxamide
CID 673330
3-chloro-N-cyclopropyl-6-fluoro-1-benzothiophene-2-carboxamide
CID 2329285
N-(2-amino-2-oxoethyl)-3-chloro-6-fluoro-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 2464066
3,6-Dichloro-N-cyclopropylbenzo[b]thiophene-2-carboxamide
CID 9079896
3-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 18163749
(3-Chloro-4-fluoro-1-benzothiophen-2-yl)(2,6-dimethylmorpholin-4-yl)methanone
CID 2971473
3-{[(3-Chloro-1-benzothien-2-yl)carbonyl]amino}-3-(4-fluorophenyl)propanoic acid
CID 3613213
N-butyl-1-benzothiophene-2-carboxamide
CID 2054449
CU CPT 4a
CID 53242268
3-(2-(3-chloro-5-fluorobenzyl)-1-benzothiophen-7-yl)-N-(2-methoxyethyl)benzamide
CID 59193920

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide (CID 898398) is 3-chloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide is O=C(NCc1ccc(F)cc1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is RPQBAICVVAGZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNOS/c17-14-12-3-1-2-4-13(12)21-15(14)16(20)19-9-10-5-7-11(18)8-6-10/h1-8H,9H2,(H,19,20).
What are the key properties of 3-chloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 319.79 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 898398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).