3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide

C20H18Cl2N2O2S — CID 27788256

IUPAC3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C20H18Cl2N2O2S/c1-11-5-4-6-12(2)18(11)23-16(25)10-24(3)20(26)19-17(22)14-8-7-13(21)9-15(14)27-19/h4-9H,10H2,1-3H3,(H,23,25)
InChIKeyPHZFELCEULLEIV-UHFFFAOYSA-N
MW421.35 g/mol
LogP5.54
Rot. Bonds4

About 3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 27788256) has the molecular formula C20H18Cl2N2O2S and a molecular weight of 421.35 g/mol. Its IUPAC name is 3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID27788256
Molecular FormulaC20H18Cl2N2O2S
Molecular Weight421.35 g/mol
Exact Mass420.05
IUPAC Name3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C20H18Cl2N2O2S/c1-11-5-4-6-12(2)18(11)23-16(25)10-24(3)20(26)19-17(22)14-8-7-13(21)9-15(14)27-19/h4-9H,10H2,1-3H3,(H,23,25)
InChIKeyPHZFELCEULLEIV-UHFFFAOYSA-N
XLogP5.54
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.35
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9120055
3-chloro-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 25162589
3-chloro-6-fluoro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 27227143
4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid
CID 43240299
3-chloro-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-benzothiophene-2-carboxamide
CID 22831160
2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-ethylamino]acetic acid
CID 61021883
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,5-difluoro-N-methylbenzamide
CID 31931546
2,4-dichloro-N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]benzamide
CID 27788350
2-[(7-chloroquinolin-1-ium-4-yl)-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 7873536
2-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpyridine-4-carboxamide
CID 31936113
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-methylphenyl)thiophene-2-carboxamide
CID 33050240
4-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 27783986

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide (CID 27788256) is 3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide is Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is PHZFELCEULLEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O2S/c1-11-5-4-6-12(2)18(11)23-16(25)10-24(3)20(26)19-17(22)14-8-7-13(21)9-15(14)27-19/h4-9H,10H2,1-3H3,(H,23,25).
What are the key properties of 3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 421.35 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 27788256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).