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

C28H31ClN2O3S — CID 5075356

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

6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5075356) has the molecular formula C28H31ClN2O3S and a molecular weight of 511.09 g/mol. Its IUPAC name is 6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 5075356
• Molecular Formula: C28H31ClN2O3S
• Molecular Weight: 511.09 g/mol
• Exact Mass: 510.17
• IUPAC Name: 6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C28H31ClN2O3S/c1-5-34-22-9-7-6-8-21(22)30-26(33)24-20-15-12-18(28(2,3)4)16-23(20)35-27(24)31-25(32)17-10-13-19(29)14-11-17/h6-11,13-14,18H,5,12,15-16H2,1-4H3,(H,30,33)(H,31,32)
• InChIKey: CACDJSMVHIHXOR-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.09
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5075356) is 6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCC(C(C)(C)C)C2.

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

The InChIKey is CACDJSMVHIHXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O3S/c1-5-34-22-9-7-6-8-21(22)30-26(33)24-20-15-12-18(28(2,3)4)16-23(20)35-27(24)31-25(32)17-10-13-19(29)14-11-17/h6-11,13-14,18H,5,12,15-16H2,1-4H3,(H,30,33)(H,31,32).

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

6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 511.09 g/mol, XLogP of 7.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5075356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).