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

C27H29BrN2O2S — CID 4286441

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

N-(4-bromophenyl)-6-tert-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4286441) has the molecular formula C27H29BrN2O2S and a molecular weight of 525.51 g/mol. Its IUPAC name is N-(4-bromophenyl)-6-tert-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-6-tert-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 4286441
• Molecular Formula: C27H29BrN2O2S
• Molecular Weight: 525.51 g/mol
• Exact Mass: 524.11
• IUPAC Name: N-(4-bromophenyl)-6-tert-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1ccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(Br)cc2)CCC(C(C)(C)C)C3)cc1
• InChI: InChI=1S/C27H29BrN2O2S/c1-16-5-7-17(8-6-16)24(31)30-26-23(25(32)29-20-12-10-19(28)11-13-20)21-14-9-18(27(2,3)4)15-22(21)33-26/h5-8,10-13,18H,9,14-15H2,1-4H3,(H,29,32)(H,30,31)
• InChIKey: QFTSWYKTJOPHQE-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.51
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-6-tert-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-(4-bromophenyl)-6-tert-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4286441) is N-(4-bromophenyl)-6-tert-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-(4-bromophenyl)-6-tert-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-(4-bromophenyl)-6-tert-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(Br)cc2)CCC(C(C)(C)C)C3)cc1.

What is the InChIKey of N-(4-bromophenyl)-6-tert-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is QFTSWYKTJOPHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O2S/c1-16-5-7-17(8-6-16)24(31)30-26-23(25(32)29-20-12-10-19(28)11-13-20)21-14-9-18(27(2,3)4)15-22(21)33-26/h5-8,10-13,18H,9,14-15H2,1-4H3,(H,29,32)(H,30,31).

What are the key properties of N-(4-bromophenyl)-6-tert-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

N-(4-bromophenyl)-6-tert-butyl-2-[(4-methylbenzoyl)amino]-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 N-(4-bromophenyl)-6-tert-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4286441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).