methyl 2-chloro-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-5-phenylbenzoate

C23H15Cl2NO3S — CID 67512466

IUPACmethyl 2-chloro-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-5-phenylbenzoate
SMILESCOC(=O)c1cc(-c2ccccc2)c(NC(=O)c2sc3ccccc3c2Cl)cc1Cl
InChIInChI=1S/C23H15Cl2NO3S/c1-29-23(28)16-11-15(13-7-3-2-4-8-13)18(12-17(16)24)26-22(27)21-20(25)14-9-5-6-10-19(14)30-21/h2-12H,1H3,(H,26,27)
InChIKeyCMFWLZHJOQCUHH-UHFFFAOYSA-N
MW456.35 g/mol
LogP6.91
Rot. Bonds4

About methyl 2-chloro-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-5-phenylbenzoate

methyl 2-chloro-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-5-phenylbenzoate (PubChem CID 67512466) has the molecular formula C23H15Cl2NO3S and a molecular weight of 456.35 g/mol. Its IUPAC name is methyl 2-chloro-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-5-phenylbenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-5-phenylbenzoate
PubChem CID67512466
Molecular FormulaC23H15Cl2NO3S
Molecular Weight456.35 g/mol
Exact Mass455.01
IUPAC Namemethyl 2-chloro-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-5-phenylbenzoate
SMILESCOC(=O)c1cc(-c2ccccc2)c(NC(=O)c2sc3ccccc3c2Cl)cc1Cl
InChIInChI=1S/C23H15Cl2NO3S/c1-29-23(28)16-11-15(13-7-3-2-4-8-13)18(12-17(16)24)26-22(27)21-20(25)14-9-5-6-10-19(14)30-21/h2-12H,1H3,(H,26,27)
InChIKeyCMFWLZHJOQCUHH-UHFFFAOYSA-N
XLogP6.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.35
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-bromo-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 67512563
2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(2-chlorophenyl)benzoic acid
CID 155549305
3-chloro-N-(4-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 3128607
3-chloro-N-[2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 1010573
3-chloro-N-(2-chloro-4-fluorophenyl)-1-benzothiophene-2-carboxamide
CID 26364259
3-chloro-N-(2-methylquinolin-4-yl)-1-benzothiophene-2-carboxamide
CID 14906132
3-chloro-N-[2-(dimethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 4942446
N-(2-bromophenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 606808
methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 1220521
dimethyl 5-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 3293639
methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 39725242
N-(3-benzamido-4-methylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 1348159

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-5-phenylbenzoate?
The IUPAC name of methyl 2-chloro-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-5-phenylbenzoate (CID 67512466) is methyl 2-chloro-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-5-phenylbenzoate.
What is the SMILES notation for methyl 2-chloro-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-5-phenylbenzoate?
The canonical SMILES for methyl 2-chloro-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-5-phenylbenzoate is COC(=O)c1cc(-c2ccccc2)c(NC(=O)c2sc3ccccc3c2Cl)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-5-phenylbenzoate?
The InChIKey is CMFWLZHJOQCUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2NO3S/c1-29-23(28)16-11-15(13-7-3-2-4-8-13)18(12-17(16)24)26-22(27)21-20(25)14-9-5-6-10-19(14)30-21/h2-12H,1H3,(H,26,27).
What are the key properties of methyl 2-chloro-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-5-phenylbenzoate?
methyl 2-chloro-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-5-phenylbenzoate has a molecular weight of 456.35 g/mol, XLogP of 6.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-5-phenylbenzoate is sourced from PubChem (CID 67512466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).