2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C28H31BrN2O2S — CID 4138252

IUPAC2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(NC(=O)c2c(NC(=O)c3ccccc3Br)sc3c2CCC(C(C)(C)C)C3)cc1C
InChIInChI=1S/C28H31BrN2O2S/c1-16-10-12-19(14-17(16)2)30-26(33)24-21-13-11-18(28(3,4)5)15-23(21)34-27(24)31-25(32)20-8-6-7-9-22(20)29/h6-10,12,14,18H,11,13,15H2,1-5H3,(H,30,33)(H,31,32)
InChIKeyNDLGOGGCKVSQRL-UHFFFAOYSA-N
MW539.54 g/mol
LogP7.78
Rot. Bonds4

About 2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4138252) has the molecular formula C28H31BrN2O2S and a molecular weight of 539.54 g/mol. Its IUPAC name is 2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4138252
Molecular FormulaC28H31BrN2O2S
Molecular Weight539.54 g/mol
Exact Mass538.13
IUPAC Name2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(NC(=O)c2c(NC(=O)c3ccccc3Br)sc3c2CCC(C(C)(C)C)C3)cc1C
InChIInChI=1S/C28H31BrN2O2S/c1-16-10-12-19(14-17(16)2)30-26(33)24-21-13-11-18(28(3,4)5)15-23(21)34-27(24)31-25(32)20-8-6-7-9-22(20)29/h6-10,12,14,18H,11,13,15H2,1-5H3,(H,30,33)(H,31,32)
InChIKeyNDLGOGGCKVSQRL-UHFFFAOYSA-N
XLogP7.78
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.54
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4183968
2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4231248
2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4607272
N-benzyl-2-[(2-bromobenzoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4256180
methyl 2-[[2-[(2-bromobenzoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 4188345
6-tert-butyl-N-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3451626
N,6-ditert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4525376
6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3392127
2-bromo-N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 3633732
6-tert-butyl-2-[(2-methylbenzoyl)amino]-N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3619652
N-(4-bromophenyl)-6-tert-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4286441
6-tert-butyl-N-ethyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2898947

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4138252) is 2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(NC(=O)c2c(NC(=O)c3ccccc3Br)sc3c2CCC(C(C)(C)C)C3)cc1C.
What is the InChIKey of 2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is NDLGOGGCKVSQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN2O2S/c1-16-10-12-19(14-17(16)2)30-26(33)24-21-13-11-18(28(3,4)5)15-23(21)34-27(24)31-25(32)20-8-6-7-9-22(20)29/h6-10,12,14,18H,11,13,15H2,1-5H3,(H,30,33)(H,31,32).
What are the key properties of 2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 539.54 g/mol, XLogP of 7.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4138252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).