N-tert-butyl-3-chloro-7-[(3,5-dibromo-2-methoxybenzoyl)amino]-1-benzothiophene-2-carboxamide

C21H19Br2ClN2O3S — CID 17313655

IUPACN-tert-butyl-3-chloro-7-[(3,5-dibromo-2-methoxybenzoyl)amino]-1-benzothiophene-2-carboxamide
SMILESCOc1c(Br)cc(Br)cc1C(=O)Nc1cccc2c(Cl)c(C(=O)NC(C)(C)C)sc12
InChIInChI=1S/C21H19Br2ClN2O3S/c1-21(2,3)26-20(28)18-15(24)11-6-5-7-14(17(11)30-18)25-19(27)12-8-10(22)9-13(23)16(12)29-4/h5-9H,1-4H3,(H,25,27)(H,26,28)
InChIKeyUPPZJJCFLKVGGZ-UHFFFAOYSA-N
MW574.72 g/mol
LogP6.87
Rot. Bonds4

About N-tert-butyl-3-chloro-7-[(3,5-dibromo-2-methoxybenzoyl)amino]-1-benzothiophene-2-carboxamide

N-tert-butyl-3-chloro-7-[(3,5-dibromo-2-methoxybenzoyl)amino]-1-benzothiophene-2-carboxamide (PubChem CID 17313655) has the molecular formula C21H19Br2ClN2O3S and a molecular weight of 574.72 g/mol. Its IUPAC name is N-tert-butyl-3-chloro-7-[(3,5-dibromo-2-methoxybenzoyl)amino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-chloro-7-[(3,5-dibromo-2-methoxybenzoyl)amino]-1-benzothiophene-2-carboxamide
PubChem CID17313655
Molecular FormulaC21H19Br2ClN2O3S
Molecular Weight574.72 g/mol
Exact Mass571.92
IUPAC NameN-tert-butyl-3-chloro-7-[(3,5-dibromo-2-methoxybenzoyl)amino]-1-benzothiophene-2-carboxamide
SMILESCOc1c(Br)cc(Br)cc1C(=O)Nc1cccc2c(Cl)c(C(=O)NC(C)(C)C)sc12
InChIInChI=1S/C21H19Br2ClN2O3S/c1-21(2,3)26-20(28)18-15(24)11-6-5-7-14(17(11)30-18)25-19(27)12-8-10(22)9-13(23)16(12)29-4/h5-9H,1-4H3,(H,25,27)(H,26,28)
InChIKeyUPPZJJCFLKVGGZ-UHFFFAOYSA-N
XLogP6.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide
CID 17274177
7-[[2-(4-bromophenoxy)-2-methylpropanoyl]amino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide
CID 17336196
3,5-dibromo-N-(2-chlorophenyl)-2-methoxybenzamide
CID 22777208
N-tert-butyl-3-chloro-7-[(3,4,5-triethoxybenzoyl)amino]-1-benzothiophene-2-carboxamide
CID 17274391
N-tert-butyl-3-chloro-7-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxamide
CID 17274787
N-tert-butyl-3-chloro-7-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17336257
N-tert-butyl-3-chloro-7-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17274281
3,5-dibromo-2-methoxy-N-(2-methoxyphenyl)benzamide
CID 3948715
N-(2-aminophenyl)-3,5-dibromo-2-methoxybenzamide
CID 91687679
N-tert-butyl-3-chloro-7-[[2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxamide
CID 17336185
3,5-dibromo-N-(3-chlorophenyl)-2-methoxybenzamide
CID 3324491
3,5-dibromo-N-(2,4-dichlorophenyl)-2-methoxybenzamide
CID 17111223

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-chloro-7-[(3,5-dibromo-2-methoxybenzoyl)amino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-tert-butyl-3-chloro-7-[(3,5-dibromo-2-methoxybenzoyl)amino]-1-benzothiophene-2-carboxamide (CID 17313655) is N-tert-butyl-3-chloro-7-[(3,5-dibromo-2-methoxybenzoyl)amino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-tert-butyl-3-chloro-7-[(3,5-dibromo-2-methoxybenzoyl)amino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-tert-butyl-3-chloro-7-[(3,5-dibromo-2-methoxybenzoyl)amino]-1-benzothiophene-2-carboxamide is COc1c(Br)cc(Br)cc1C(=O)Nc1cccc2c(Cl)c(C(=O)NC(C)(C)C)sc12.
What is the InChIKey of N-tert-butyl-3-chloro-7-[(3,5-dibromo-2-methoxybenzoyl)amino]-1-benzothiophene-2-carboxamide?
The InChIKey is UPPZJJCFLKVGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Br2ClN2O3S/c1-21(2,3)26-20(28)18-15(24)11-6-5-7-14(17(11)30-18)25-19(27)12-8-10(22)9-13(23)16(12)29-4/h5-9H,1-4H3,(H,25,27)(H,26,28).
What are the key properties of N-tert-butyl-3-chloro-7-[(3,5-dibromo-2-methoxybenzoyl)amino]-1-benzothiophene-2-carboxamide?
N-tert-butyl-3-chloro-7-[(3,5-dibromo-2-methoxybenzoyl)amino]-1-benzothiophene-2-carboxamide has a molecular weight of 574.72 g/mol, XLogP of 6.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-chloro-7-[(3,5-dibromo-2-methoxybenzoyl)amino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17313655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).