(6R)-2-[(4-bromobenzoyl)amino]-6-methyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H21BrN2O2S — CID 40734012

About (6R)-2-[(4-bromobenzoyl)amino]-6-methyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-2-[(4-bromobenzoyl)amino]-6-methyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 40734012) has the molecular formula C23H21BrN2O2S and a molecular weight of 469.40 g/mol. Its IUPAC name is (6R)-2-[(4-bromobenzoyl)amino]-6-methyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-2-[(4-bromobenzoyl)amino]-6-methyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 40734012
• Molecular Formula: C23H21BrN2O2S
• Molecular Weight: 469.40 g/mol
• Exact Mass: 468.05
• IUPAC Name: (6R)-2-[(4-bromobenzoyl)amino]-6-methyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: C[C@@H]1CCc2c(sc(NC(=O)c3ccc(Br)cc3)c2C(=O)Nc2ccccc2)C1
• InChI: InChI=1S/C23H21BrN2O2S/c1-14-7-12-18-19(13-14)29-23(26-21(27)15-8-10-16(24)11-9-15)20(18)22(28)25-17-5-3-2-4-6-17/h2-6,8-11,14H,7,12-13H2,1H3,(H,25,28)(H,26,27)/t14-/m1/s1
• InChIKey: BGZNRLIQOISWGA-CQSZACIVSA-N
• XLogP: 6.14
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.40
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6R)-2-[(4-bromobenzoyl)amino]-6-methyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-2-[(4-bromobenzoyl)amino]-6-methyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 40734012) is (6R)-2-[(4-bromobenzoyl)amino]-6-methyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6R)-2-[(4-bromobenzoyl)amino]-6-methyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6R)-2-[(4-bromobenzoyl)amino]-6-methyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@@H]1CCc2c(sc(NC(=O)c3ccc(Br)cc3)c2C(=O)Nc2ccccc2)C1.

What is the InChIKey of (6R)-2-[(4-bromobenzoyl)amino]-6-methyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is BGZNRLIQOISWGA-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21BrN2O2S/c1-14-7-12-18-19(13-14)29-23(26-21(27)15-8-10-16(24)11-9-15)20(18)22(28)25-17-5-3-2-4-6-17/h2-6,8-11,14H,7,12-13H2,1H3,(H,25,28)(H,26,27)/t14-/m1/s1.

What are the key properties of (6R)-2-[(4-bromobenzoyl)amino]-6-methyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6R)-2-[(4-bromobenzoyl)amino]-6-methyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 469.40 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2-[(4-bromobenzoyl)amino]-6-methyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 40734012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).