methyl 4-bromo-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate

C17H11BrClNO3S — CID 67512563

IUPACmethyl 4-bromo-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(Br)cc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H11BrClNO3S/c1-23-17(22)10-7-6-9(18)8-12(10)20-16(21)15-14(19)11-4-2-3-5-13(11)24-15/h2-8H,1H3,(H,20,21)
InChIKeyXGVXUGOJCFTDKL-UHFFFAOYSA-N
MW424.70 g/mol
LogP5.36
Rot. Bonds3

About methyl 4-bromo-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate

methyl 4-bromo-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate (PubChem CID 67512563) has the molecular formula C17H11BrClNO3S and a molecular weight of 424.70 g/mol. Its IUPAC name is methyl 4-bromo-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate
PubChem CID67512563
Molecular FormulaC17H11BrClNO3S
Molecular Weight424.70 g/mol
Exact Mass422.93
IUPAC Namemethyl 4-bromo-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(Br)cc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H11BrClNO3S/c1-23-17(22)10-7-6-9(18)8-12(10)20-16(21)15-14(19)11-4-2-3-5-13(11)24-15/h2-8H,1H3,(H,20,21)
InChIKeyXGVXUGOJCFTDKL-UHFFFAOYSA-N
XLogP5.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.70
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-chloro-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-5-phenylbenzoate
CID 67512466
6-bromo-3-chloro-N-(2-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 988675
N-(3-bromophenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 607008
N-(2-bromophenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 606808
dimethyl 5-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 3293639
N'-(5-bromo-2-propan-2-yloxybenzoyl)-3-chloro-1-benzothiophene-2-carbohydrazide
CID 17051700
3-chloro-N-(2-methylquinolin-4-yl)-1-benzothiophene-2-carboxamide
CID 14906132
3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide
CID 607033
3-chloro-N-[2-(dimethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 4942446
methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 1220521
methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 39725242
2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(2-chlorophenyl)benzoic acid
CID 155549305

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-bromo-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate (CID 67512563) is methyl 4-bromo-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-bromo-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-bromo-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate is COC(=O)c1ccc(Br)cc1NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of methyl 4-bromo-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate?
The InChIKey is XGVXUGOJCFTDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClNO3S/c1-23-17(22)10-7-6-9(18)8-12(10)20-16(21)15-14(19)11-4-2-3-5-13(11)24-15/h2-8H,1H3,(H,20,21).
What are the key properties of methyl 4-bromo-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate?
methyl 4-bromo-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate has a molecular weight of 424.70 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate is sourced from PubChem (CID 67512563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).