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

C28H31BrN2O2S — CID 4231248

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

2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4231248) 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-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 4231248
• Molecular Formula: C28H31BrN2O2S
• Molecular Weight: 539.54 g/mol
• Exact Mass: 538.13
• IUPAC Name: 2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)c3ccccc3Br)c2C(=O)NCCc2ccccc2)C1
• InChI: InChI=1S/C28H31BrN2O2S/c1-28(2,3)19-13-14-21-23(17-19)34-27(31-25(32)20-11-7-8-12-22(20)29)24(21)26(33)30-16-15-18-9-5-4-6-10-18/h4-12,19H,13-17H2,1-3H3,(H,30,33)(H,31,32)
• InChIKey: RQFTXIJHWPXHRQ-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4231248) is 2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)C1CCc2c(sc(NC(=O)c3ccccc3Br)c2C(=O)NCCc2ccccc2)C1.

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

The InChIKey is RQFTXIJHWPXHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN2O2S/c1-28(2,3)19-13-14-21-23(17-19)34-27(31-25(32)20-11-7-8-12-22(20)29)24(21)26(33)30-16-15-18-9-5-4-6-10-18/h4-12,19H,13-17H2,1-3H3,(H,30,33)(H,31,32).

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

2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 539.54 g/mol, XLogP of 6.89, 6 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-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4231248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).