3-chloro-N-ethyl-6-fluoro-N-phenyl-1-benzothiophene-2-carboxamide

C17H13ClFNOS — CID 18190734

IUPAC3-chloro-N-ethyl-6-fluoro-N-phenyl-1-benzothiophene-2-carboxamide
SMILESCCN(C(=O)c1sc2cc(F)ccc2c1Cl)c1ccccc1
InChIInChI=1S/C17H13ClFNOS/c1-2-20(12-6-4-3-5-7-12)17(21)16-15(18)13-9-8-11(19)10-14(13)22-16/h3-10H,2H2,1H3
InChIKeyALZVDPIRHHNGMV-UHFFFAOYSA-N
MW333.82 g/mol
LogP5.36
Rot. Bonds3

About 3-chloro-N-ethyl-6-fluoro-N-phenyl-1-benzothiophene-2-carboxamide

3-chloro-N-ethyl-6-fluoro-N-phenyl-1-benzothiophene-2-carboxamide (PubChem CID 18190734) has the molecular formula C17H13ClFNOS and a molecular weight of 333.82 g/mol. Its IUPAC name is 3-chloro-N-ethyl-6-fluoro-N-phenyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-ethyl-6-fluoro-N-phenyl-1-benzothiophene-2-carboxamide
PubChem CID18190734
Molecular FormulaC17H13ClFNOS
Molecular Weight333.82 g/mol
Exact Mass333.04
IUPAC Name3-chloro-N-ethyl-6-fluoro-N-phenyl-1-benzothiophene-2-carboxamide
SMILESCCN(C(=O)c1sc2cc(F)ccc2c1Cl)c1ccccc1
InChIInChI=1S/C17H13ClFNOS/c1-2-20(12-6-4-3-5-7-12)17(21)16-15(18)13-9-8-11(19)10-14(13)22-16/h3-10H,2H2,1H3
InChIKeyALZVDPIRHHNGMV-UHFFFAOYSA-N
XLogP5.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.82
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-methylamino]-2-methylpropanoic acid
CID 62818654
3-chloro-6-fluoro-N-methyl-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 71888961
3-chloro-N-[4-(diethylcarbamoyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 8503964
N-[3-[benzyl(methyl)amino]propyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 41306578
3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 115636901
3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43390261
3-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 24502829
3-chloro-N-methyl-N-phenyl-1-benzothiophene-2-carboxamide
CID 1222512
3-chloro-6-fluoro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 27227143
2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-ethylamino]acetic acid
CID 61021883
[4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium
CID 8533352
3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 51966940

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-6-fluoro-N-phenyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-ethyl-6-fluoro-N-phenyl-1-benzothiophene-2-carboxamide (CID 18190734) is 3-chloro-N-ethyl-6-fluoro-N-phenyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-ethyl-6-fluoro-N-phenyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-ethyl-6-fluoro-N-phenyl-1-benzothiophene-2-carboxamide is CCN(C(=O)c1sc2cc(F)ccc2c1Cl)c1ccccc1.
What is the InChIKey of 3-chloro-N-ethyl-6-fluoro-N-phenyl-1-benzothiophene-2-carboxamide?
The InChIKey is ALZVDPIRHHNGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNOS/c1-2-20(12-6-4-3-5-7-12)17(21)16-15(18)13-9-8-11(19)10-14(13)22-16/h3-10H,2H2,1H3.
What are the key properties of 3-chloro-N-ethyl-6-fluoro-N-phenyl-1-benzothiophene-2-carboxamide?
3-chloro-N-ethyl-6-fluoro-N-phenyl-1-benzothiophene-2-carboxamide has a molecular weight of 333.82 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-6-fluoro-N-phenyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18190734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).