3-chloro-N-(4-methylphenyl)-N-pyridin-3-yl-1-benzothiophene-2-carboxamide

C21H15ClN2OS — CID 141054213

IUPAC3-chloro-N-(4-methylphenyl)-N-pyridin-3-yl-1-benzothiophene-2-carboxamide
SMILESCc1ccc(N(C(=O)c2sc3ccccc3c2Cl)c2cccnc2)cc1
InChIInChI=1S/C21H15ClN2OS/c1-14-8-10-15(11-9-14)24(16-5-4-12-23-13-16)21(25)20-19(22)17-6-2-3-7-18(17)26-20/h2-13H,1H3
InChIKeyJNDFQFXTABHSLD-UHFFFAOYSA-N
MW378.88 g/mol
LogP6.24
Rot. Bonds3

About 3-chloro-N-(4-methylphenyl)-N-pyridin-3-yl-1-benzothiophene-2-carboxamide

3-chloro-N-(4-methylphenyl)-N-pyridin-3-yl-1-benzothiophene-2-carboxamide (PubChem CID 141054213) has the molecular formula C21H15ClN2OS and a molecular weight of 378.88 g/mol. Its IUPAC name is 3-chloro-N-(4-methylphenyl)-N-pyridin-3-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(4-methylphenyl)-N-pyridin-3-yl-1-benzothiophene-2-carboxamide
PubChem CID141054213
Molecular FormulaC21H15ClN2OS
Molecular Weight378.88 g/mol
Exact Mass378.06
IUPAC Name3-chloro-N-(4-methylphenyl)-N-pyridin-3-yl-1-benzothiophene-2-carboxamide
SMILESCc1ccc(N(C(=O)c2sc3ccccc3c2Cl)c2cccnc2)cc1
InChIInChI=1S/C21H15ClN2OS/c1-14-8-10-15(11-9-14)24(16-5-4-12-23-13-16)21(25)20-19(22)17-6-2-3-7-18(17)26-20/h2-13H,1H3
InChIKeyJNDFQFXTABHSLD-UHFFFAOYSA-N
XLogP6.24
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.88
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-(4-chloro-3-methylphenyl)-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide
CID 141010445
3-chloro-N-methyl-N-phenyl-1-benzothiophene-2-carboxamide
CID 1222512
3-chloro-N-(4-chlorophenyl)-N-(3,4-dihydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 141010415
1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
CID 142134856
3-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 70919645
3-chloro-N-(2,4-dimethylphenyl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 71115988
3-chloro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 43965766
3-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 40995651
3-chloro-N-ethyl-N-(2-methylphenyl)-1-benzothiophene-2-carboxamide
CID 4282072
3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 19456514
3-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide chloride
CID 53347225
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-methylphenyl)-N-pyridin-3-yl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(4-methylphenyl)-N-pyridin-3-yl-1-benzothiophene-2-carboxamide (CID 141054213) is 3-chloro-N-(4-methylphenyl)-N-pyridin-3-yl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(4-methylphenyl)-N-pyridin-3-yl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(4-methylphenyl)-N-pyridin-3-yl-1-benzothiophene-2-carboxamide is Cc1ccc(N(C(=O)c2sc3ccccc3c2Cl)c2cccnc2)cc1.
What is the InChIKey of 3-chloro-N-(4-methylphenyl)-N-pyridin-3-yl-1-benzothiophene-2-carboxamide?
The InChIKey is JNDFQFXTABHSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2OS/c1-14-8-10-15(11-9-14)24(16-5-4-12-23-13-16)21(25)20-19(22)17-6-2-3-7-18(17)26-20/h2-13H,1H3.
What are the key properties of 3-chloro-N-(4-methylphenyl)-N-pyridin-3-yl-1-benzothiophene-2-carboxamide?
3-chloro-N-(4-methylphenyl)-N-pyridin-3-yl-1-benzothiophene-2-carboxamide has a molecular weight of 378.88 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-methylphenyl)-N-pyridin-3-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 141054213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).