3-chloro-6-fluoro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide

C19H16ClFN2O2S — CID 27227143

IUPAC3-chloro-6-fluoro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)c2sc3cc(F)ccc3c2Cl)cc1
InChIInChI=1S/C19H16ClFN2O2S/c1-11-3-6-13(7-4-11)22-16(24)10-23(2)19(25)18-17(20)14-8-5-12(21)9-15(14)26-18/h3-9H,10H2,1-2H3,(H,22,24)
InChIKeyCINKDTHKQUOHHB-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.71
Rot. Bonds4

About 3-chloro-6-fluoro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 27227143) has the molecular formula C19H16ClFN2O2S and a molecular weight of 390.87 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
PubChem CID27227143
Molecular FormulaC19H16ClFN2O2S
Molecular Weight390.87 g/mol
Exact Mass390.06
IUPAC Name3-chloro-6-fluoro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)c2sc3cc(F)ccc3c2Cl)cc1
InChIInChI=1S/C19H16ClFN2O2S/c1-11-3-6-13(7-4-11)22-16(24)10-23(2)19(25)18-17(20)14-8-5-12(21)9-15(14)26-18/h3-9H,10H2,1-2H3,(H,22,24)
InChIKeyCINKDTHKQUOHHB-UHFFFAOYSA-N
XLogP4.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 27788256
3-chloro-6-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 63940239
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4858749
[2-(4-iodoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4590844
3-chloro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-benzothiophene-2-carboxamide
CID 22831160
3-chloro-6-fluoro-N-methyl-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 71888961
2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-methylamino]-2-methylpropanoic acid
CID 62818654
3-chloro-6-fluoro-N-(2-hydroxy-4-methylphenyl)-1-benzothiophene-2-carboxamide
CID 16573611
3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 115636901
3-chloro-6-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110036
3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 4093726
3-chloro-N-ethyl-6-fluoro-N-phenyl-1-benzothiophene-2-carboxamide
CID 18190734

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 27227143) is 3-chloro-6-fluoro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide is Cc1ccc(NC(=O)CN(C)C(=O)c2sc3cc(F)ccc3c2Cl)cc1.
What is the InChIKey of 3-chloro-6-fluoro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is CINKDTHKQUOHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O2S/c1-11-3-6-13(7-4-11)22-16(24)10-23(2)19(25)18-17(20)14-8-5-12(21)9-15(14)26-18/h3-9H,10H2,1-2H3,(H,22,24).
What are the key properties of 3-chloro-6-fluoro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 390.87 g/mol, XLogP of 4.71, 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-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 27227143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).