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

C27H29BrN2O2S — CID 4183968

IUPAC2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cccc(NC(=O)c2c(NC(=O)c3ccccc3Br)sc3c2CCC(C(C)(C)C)C3)c1
InChIInChI=1S/C27H29BrN2O2S/c1-16-8-7-9-18(14-16)29-25(32)23-20-13-12-17(27(2,3)4)15-22(20)33-26(23)30-24(31)19-10-5-6-11-21(19)28/h5-11,14,17H,12-13,15H2,1-4H3,(H,29,32)(H,30,31)
InChIKeyUTBCZLUHCAUDEP-UHFFFAOYSA-N
MW525.51 g/mol
LogP7.47
Rot. Bonds4

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

2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4183968) has the molecular formula C27H29BrN2O2S and a molecular weight of 525.51 g/mol. Its IUPAC name is 2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4183968
Molecular FormulaC27H29BrN2O2S
Molecular Weight525.51 g/mol
Exact Mass524.11
IUPAC Name2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cccc(NC(=O)c2c(NC(=O)c3ccccc3Br)sc3c2CCC(C(C)(C)C)C3)c1
InChIInChI=1S/C27H29BrN2O2S/c1-16-8-7-9-18(14-16)29-25(32)23-20-13-12-17(27(2,3)4)15-22(20)33-26(23)30-24(31)19-10-5-6-11-21(19)28/h5-11,14,17H,12-13,15H2,1-4H3,(H,29,32)(H,30,31)
InChIKeyUTBCZLUHCAUDEP-UHFFFAOYSA-N
XLogP7.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3-methylphenyl)-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-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4138252
N-[(6R)-6-tert-butyl-3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide
CID 991311
6-tert-butyl-2-[(4-fluorobenzoyl)amino]-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4122446
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
2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4231248
6-tert-butyl-N-(3-methylphenyl)-2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3736696
(6R)-2-[(2-fluorobenzoyl)amino]-6-methyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1367002
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-N-(2-chlorophenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4060880
6-tert-butyl-N-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3451626

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4183968) is 2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cccc(NC(=O)c2c(NC(=O)c3ccccc3Br)sc3c2CCC(C(C)(C)C)C3)c1.
What is the InChIKey of 2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is UTBCZLUHCAUDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O2S/c1-16-8-7-9-18(14-16)29-25(32)23-20-13-12-17(27(2,3)4)15-22(20)33-26(23)30-24(31)19-10-5-6-11-21(19)28/h5-11,14,17H,12-13,15H2,1-4H3,(H,29,32)(H,30,31).
What are the key properties of 2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 525.51 g/mol, XLogP of 7.47, 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-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4183968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).