3-chloro-N-ethyl-N-(2-methylphenyl)-1-benzothiophene-2-carboxamide

C18H16ClNOS — CID 4282072

IUPAC3-chloro-N-ethyl-N-(2-methylphenyl)-1-benzothiophene-2-carboxamide
SMILESCCN(C(=O)c1sc2ccccc2c1Cl)c1ccccc1C
InChIInChI=1S/C18H16ClNOS/c1-3-20(14-10-6-4-8-12(14)2)18(21)17-16(19)13-9-5-7-11-15(13)22-17/h4-11H,3H2,1-2H3
InChIKeyHYZSKSBUAHTTRA-UHFFFAOYSA-N
MW329.85 g/mol
LogP5.53
Rot. Bonds3

About 3-chloro-N-ethyl-N-(2-methylphenyl)-1-benzothiophene-2-carboxamide

3-chloro-N-ethyl-N-(2-methylphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 4282072) has the molecular formula C18H16ClNOS and a molecular weight of 329.85 g/mol. Its IUPAC name is 3-chloro-N-ethyl-N-(2-methylphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-ethyl-N-(2-methylphenyl)-1-benzothiophene-2-carboxamide
PubChem CID4282072
Molecular FormulaC18H16ClNOS
Molecular Weight329.85 g/mol
Exact Mass329.06
IUPAC Name3-chloro-N-ethyl-N-(2-methylphenyl)-1-benzothiophene-2-carboxamide
SMILESCCN(C(=O)c1sc2ccccc2c1Cl)c1ccccc1C
InChIInChI=1S/C18H16ClNOS/c1-3-20(14-10-6-4-8-12(14)2)18(21)17-16(19)13-9-5-7-11-15(13)22-17/h4-11H,3H2,1-2H3
InChIKeyHYZSKSBUAHTTRA-UHFFFAOYSA-N
XLogP5.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.85
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-(2,4-dimethylphenyl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 71115988
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
3-chloro-N-methyl-N-phenyl-1-benzothiophene-2-carboxamide
CID 1222512
3-chloro-N-ethyl-6-fluoro-N-phenyl-1-benzothiophene-2-carboxamide
CID 18190734
(2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 918099
1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
CID 142134856
5-bromo-N-ethyl-4-methyl-N-(2-methylphenyl)thiophene-2-carboxamide
CID 79929863
N-(1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 44922652
2-chloro-N-ethyl-N-(2-methylphenyl)furan-3-carboxamide
CID 106685239
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794
3-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 43965432
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-N-(2-methylphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-ethyl-N-(2-methylphenyl)-1-benzothiophene-2-carboxamide (CID 4282072) is 3-chloro-N-ethyl-N-(2-methylphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-ethyl-N-(2-methylphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-ethyl-N-(2-methylphenyl)-1-benzothiophene-2-carboxamide is CCN(C(=O)c1sc2ccccc2c1Cl)c1ccccc1C.
What is the InChIKey of 3-chloro-N-ethyl-N-(2-methylphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is HYZSKSBUAHTTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNOS/c1-3-20(14-10-6-4-8-12(14)2)18(21)17-16(19)13-9-5-7-11-15(13)22-17/h4-11H,3H2,1-2H3.
What are the key properties of 3-chloro-N-ethyl-N-(2-methylphenyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-ethyl-N-(2-methylphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 329.85 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-N-(2-methylphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4282072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).