3-chloro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-benzothiophene-2-carboxamide

C19H14ClF3N2O2S — CID 22831160

IUPAC3-chloro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-benzothiophene-2-carboxamide
SMILESCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H14ClF3N2O2S/c1-25(18(27)17-16(20)11-6-2-5-9-14(11)28-17)10-15(26)24-13-8-4-3-7-12(13)19(21,22)23/h2-9H,10H2,1H3,(H,24,26)
InChIKeyYXSMEBYZFTUUIW-UHFFFAOYSA-N
MW426.85 g/mol
LogP5.28
Rot. Bonds4

About 3-chloro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 22831160) has the molecular formula C19H14ClF3N2O2S and a molecular weight of 426.85 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-benzothiophene-2-carboxamide
PubChem CID22831160
Molecular FormulaC19H14ClF3N2O2S
Molecular Weight426.85 g/mol
Exact Mass426.04
IUPAC Name3-chloro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-benzothiophene-2-carboxamide
SMILESCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H14ClF3N2O2S/c1-25(18(27)17-16(20)11-6-2-5-9-14(11)28-17)10-15(26)24-13-8-4-3-7-12(13)19(21,22)23/h2-9H,10H2,1H3,(H,24,26)
InChIKeyYXSMEBYZFTUUIW-UHFFFAOYSA-N
XLogP5.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.85
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2359382
3-chloro-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 25162589
2-chloro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 18112781
2-[(2-chloroacetyl)-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2095781
2-(dimethylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21383101
2,4-dichloro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 18279065
N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]cyclopentanecarboxamide
CID 8503372
3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 27788256
N,6-dimethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]pyridine-2-carboxamide
CID 32645362
3-chloro-6-fluoro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 27227143
N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3,3-diphenylpropanamide
CID 26897747
4-(diethylamino)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 9431728

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-benzothiophene-2-carboxamide (CID 22831160) is 3-chloro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-benzothiophene-2-carboxamide is CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is YXSMEBYZFTUUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O2S/c1-25(18(27)17-16(20)11-6-2-5-9-14(11)28-17)10-15(26)24-13-8-4-3-7-12(13)19(21,22)23/h2-9H,10H2,1H3,(H,24,26).
What are the key properties of 3-chloro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 426.85 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 22831160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).