3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxamide

C17H12Cl2FNO3S — CID 26884419

IUPAC3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCOc1cc(NC(=O)c2sc3cc(F)ccc3c2Cl)c(OC)cc1Cl
InChIInChI=1S/C17H12Cl2FNO3S/c1-23-12-7-11(13(24-2)6-10(12)18)21-17(22)16-15(19)9-4-3-8(20)5-14(9)25-16/h3-7H,1-2H3,(H,21,22)
InChIKeyAATFAHGYNCTISG-UHFFFAOYSA-N
MW400.26 g/mol
LogP5.62
Rot. Bonds4

About 3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxamide

3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 26884419) has the molecular formula C17H12Cl2FNO3S and a molecular weight of 400.26 g/mol. Its IUPAC name is 3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID26884419
Molecular FormulaC17H12Cl2FNO3S
Molecular Weight400.26 g/mol
Exact Mass398.99
IUPAC Name3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCOc1cc(NC(=O)c2sc3cc(F)ccc3c2Cl)c(OC)cc1Cl
InChIInChI=1S/C17H12Cl2FNO3S/c1-23-12-7-11(13(24-2)6-10(12)18)21-17(22)16-15(19)9-4-3-8(20)5-14(9)25-16/h3-7H,1-2H3,(H,21,22)
InChIKeyAATFAHGYNCTISG-UHFFFAOYSA-N
XLogP5.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.26
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-6-fluoro-N-(2-methoxy-5-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 16959985
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-6-fluoro-N-(2-hydroxy-4-methylphenyl)-1-benzothiophene-2-carboxamide
CID 16573611
6-bromo-3-chloro-N-(2-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 988675
methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 993999
3-chloro-6-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide
CID 83097169
(2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 26101594
N-(4-chloro-2,5-dimethoxyphenyl)-3-fluorobenzamide
CID 4060765
N-(4-chloro-2,5-dimethoxyphenyl)-5-fluoro-3-methyl-1H-indole-2-carboxamide
CID 113204660
3-chloro-N-(2-chloro-4-fluorophenyl)-1-benzothiophene-2-carboxamide
CID 26364259
3-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55890853

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxamide (CID 26884419) is 3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxamide is COc1cc(NC(=O)c2sc3cc(F)ccc3c2Cl)c(OC)cc1Cl.
What is the InChIKey of 3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is AATFAHGYNCTISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2FNO3S/c1-23-12-7-11(13(24-2)6-10(12)18)21-17(22)16-15(19)9-4-3-8(20)5-14(9)25-16/h3-7H,1-2H3,(H,21,22).
What are the key properties of 3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxamide?
3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 400.26 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 26884419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).