3-chloro-6-fluoro-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide

C17H13ClFNO2S — CID 897655

IUPAC3-chloro-6-fluoro-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1CNC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C17H13ClFNO2S/c1-22-13-5-3-2-4-10(13)9-20-17(21)16-15(18)12-7-6-11(19)8-14(12)23-16/h2-8H,9H2,1H3,(H,20,21)
InChIKeyZEBCHUDWPNUGJF-UHFFFAOYSA-N
MW349.81 g/mol
LogP4.63
Rot. Bonds4

About 3-chloro-6-fluoro-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 897655) has the molecular formula C17H13ClFNO2S and a molecular weight of 349.81 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID897655
Molecular FormulaC17H13ClFNO2S
Molecular Weight349.81 g/mol
Exact Mass349.03
IUPAC Name3-chloro-6-fluoro-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1CNC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C17H13ClFNO2S/c1-22-13-5-3-2-4-10(13)9-20-17(21)16-15(18)12-7-6-11(19)8-14(12)23-16/h2-8H,9H2,1H3,(H,20,21)
InChIKeyZEBCHUDWPNUGJF-UHFFFAOYSA-N
XLogP4.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 334181
3-Chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 652152
3-chloro-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 1358918
3-{[(3-Chloro-1-benzothien-2-yl)carbonyl]amino}-3-(4-methoxyphenyl)propanoic acid
CID 4385163
N-(2-methoxybenzyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16193966
N-(3-Fluorobenzyl)-5-methoxy-N-methylbenzo[b]thiophene-2-carboxamide
CID 129897084
5-methoxy-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 137635339
N-benzyl-5-methoxy-1-benzothiophene-2-carboxamide
CID 137657739
N-(5-fluoro-2-methoxybenzoyl)-5-methoxy-1-benzothiophene-2-carboxamide
CID 168271123
N-[(3,5-difluorophenyl)methyl]-5-methoxy-N-methyl-1-benzothiophene-2-carboxamide
CID 168285709
N-(2-chlorobenzoyl)-5-methoxy-1-benzothiophene-2-carboxamide
CID 168290551
N-(2,5-difluorobenzoyl)-5-methoxy-1-benzothiophene-2-carboxamide
CID 168295186

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 897655) is 3-chloro-6-fluoro-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide is COc1ccccc1CNC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-fluoro-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZEBCHUDWPNUGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO2S/c1-22-13-5-3-2-4-10(13)9-20-17(21)16-15(18)12-7-6-11(19)8-14(12)23-16/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of 3-chloro-6-fluoro-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 349.81 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 897655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).