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

C22H14Cl3NOS — CID 141010445

IUPAC3-chloro-N-(4-chloro-3-methylphenyl)-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide
SMILESCc1cc(N(C(=O)c2sc3ccccc3c2Cl)c2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C22H14Cl3NOS/c1-13-12-16(10-11-18(13)24)26(15-8-6-14(23)7-9-15)22(27)21-20(25)17-4-2-3-5-19(17)28-21/h2-12H,1H3
InChIKeyBXLPCVXRKCFPGR-UHFFFAOYSA-N
MW446.79 g/mol
LogP8.15
Rot. Bonds3

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

3-chloro-N-(4-chloro-3-methylphenyl)-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide (PubChem CID 141010445) has the molecular formula C22H14Cl3NOS and a molecular weight of 446.79 g/mol. Its IUPAC name is 3-chloro-N-(4-chloro-3-methylphenyl)-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(4-chloro-3-methylphenyl)-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide
PubChem CID141010445
Molecular FormulaC22H14Cl3NOS
Molecular Weight446.79 g/mol
Exact Mass444.99
IUPAC Name3-chloro-N-(4-chloro-3-methylphenyl)-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide
SMILESCc1cc(N(C(=O)c2sc3ccccc3c2Cl)c2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C22H14Cl3NOS/c1-13-12-16(10-11-18(13)24)26(15-8-6-14(23)7-9-15)22(27)21-20(25)17-4-2-3-5-19(17)28-21/h2-12H,1H3
InChIKeyBXLPCVXRKCFPGR-UHFFFAOYSA-N
XLogP8.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.79
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-(4-chlorophenyl)-N-(3,4-dihydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 141010415
3-chloro-N-(4-methylphenyl)-N-pyridin-3-yl-1-benzothiophene-2-carboxamide
CID 141054213
3-chloro-N-methyl-N-phenyl-1-benzothiophene-2-carboxamide
CID 1222512
3-chloro-N-ethyl-N-(2-methylphenyl)-1-benzothiophene-2-carboxamide
CID 4282072
1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
CID 142134856
3-chloro-N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 29304330
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
(2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 918099
3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 4203723
3-chloro-N-[(2-fluorophenyl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 31138609
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
(3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2242302

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-chloro-3-methylphenyl)-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(4-chloro-3-methylphenyl)-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide (CID 141010445) is 3-chloro-N-(4-chloro-3-methylphenyl)-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(4-chloro-3-methylphenyl)-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(4-chloro-3-methylphenyl)-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide is Cc1cc(N(C(=O)c2sc3ccccc3c2Cl)c2ccc(Cl)cc2)ccc1Cl.
What is the InChIKey of 3-chloro-N-(4-chloro-3-methylphenyl)-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is BXLPCVXRKCFPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl3NOS/c1-13-12-16(10-11-18(13)24)26(15-8-6-14(23)7-9-15)22(27)21-20(25)17-4-2-3-5-19(17)28-21/h2-12H,1H3.
What are the key properties of 3-chloro-N-(4-chloro-3-methylphenyl)-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(4-chloro-3-methylphenyl)-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 446.79 g/mol, XLogP of 8.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-chloro-3-methylphenyl)-N-(4-chlorophenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 141010445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).