3-chloro-6-fluoro-N-(3-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide

C16H11ClFNOS2 — CID 2087791

IUPAC3-chloro-6-fluoro-N-(3-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide
SMILESCSc1cccc(NC(=O)c2sc3cc(F)ccc3c2Cl)c1
InChIInChI=1S/C16H11ClFNOS2/c1-21-11-4-2-3-10(8-11)19-16(20)15-14(17)12-6-5-9(18)7-13(12)22-15/h2-8H,1H3,(H,19,20)
InChIKeyJGFHALGERAVYHR-UHFFFAOYSA-N
MW351.86 g/mol
LogP5.67
Rot. Bonds3

About 3-chloro-6-fluoro-N-(3-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-(3-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 2087791) has the molecular formula C16H11ClFNOS2 and a molecular weight of 351.86 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-(3-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-(3-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide
PubChem CID2087791
Molecular FormulaC16H11ClFNOS2
Molecular Weight351.86 g/mol
Exact Mass351.00
IUPAC Name3-chloro-6-fluoro-N-(3-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide
SMILESCSc1cccc(NC(=O)c2sc3cc(F)ccc3c2Cl)c1
InChIInChI=1S/C16H11ClFNOS2/c1-21-11-4-2-3-10(8-11)19-16(20)15-14(17)12-6-5-9(18)7-13(12)22-15/h2-8H,1H3,(H,19,20)
InChIKeyJGFHALGERAVYHR-UHFFFAOYSA-N
XLogP5.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.86
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-chloro-6-fluoro-N-(3-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-bromophenyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 26914051
methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 993999
3-chloro-6-fluoro-N-(5-fluoro-2-methylphenyl)-1-benzothiophene-2-carboxamide
CID 9097794
3-chloro-N-(2,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 3424498
3-chloro-N-(3-cyclopentylsulfonylphenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 39209798
3-chloro-6-fluoro-N-(2-fluoro-5-methylphenyl)-1-benzothiophene-2-carboxamide
CID 16546479
3-chloro-6-fluoro-N-[3-(pyridin-3-ylmethoxy)phenyl]-1-benzothiophene-2-carboxamide
CID 55804939
2,4-difluoro-N-(3-methylsulfanylphenyl)benzamide
CID 4802933
3-chloro-6-fluoro-N-(2-hydroxy-4-methylphenyl)-1-benzothiophene-2-carboxamide
CID 16573611
3-chloro-N-[4-(diethylcarbamoyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 8503964
N-(1H-benzimidazol-2-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 8001748
3-chloro-6-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-benzothiophene-2-carboxamide
CID 55497249

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-(3-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-(3-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide (CID 2087791) is 3-chloro-6-fluoro-N-(3-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-(3-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-(3-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide is CSc1cccc(NC(=O)c2sc3cc(F)ccc3c2Cl)c1.
What is the InChIKey of 3-chloro-6-fluoro-N-(3-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is JGFHALGERAVYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNOS2/c1-21-11-4-2-3-10(8-11)19-16(20)15-14(17)12-6-5-9(18)7-13(12)22-15/h2-8H,1H3,(H,19,20).
What are the key properties of 3-chloro-6-fluoro-N-(3-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-(3-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 351.86 g/mol, XLogP of 5.67, 3 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-(3-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2087791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).