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

C28H32N2O3S — CID 3451626

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

6-tert-butyl-N-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3451626) has the molecular formula C28H32N2O3S and a molecular weight of 476.64 g/mol. Its IUPAC name is 6-tert-butyl-N-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-N-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 3451626
• Molecular Formula: C28H32N2O3S
• Molecular Weight: 476.64 g/mol
• Exact Mass: 476.21
• IUPAC Name: 6-tert-butyl-N-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1ccc(NC(=O)c2c(NC(=O)c3ccccc3C)sc3c2CCC(C(C)(C)C)C3)cc1
• InChI: InChI=1S/C28H32N2O3S/c1-17-8-6-7-9-21(17)25(31)30-27-24(26(32)29-19-11-13-20(33-5)14-12-19)22-15-10-18(28(2,3)4)16-23(22)34-27/h6-9,11-14,18H,10,15-16H2,1-5H3,(H,29,32)(H,30,31)
• InChIKey: CHLWRNZYGUQFRH-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.64
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 6-tert-butyl-N-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3451626) is 6-tert-butyl-N-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 6-tert-butyl-N-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(NC(=O)c2c(NC(=O)c3ccccc3C)sc3c2CCC(C(C)(C)C)C3)cc1.

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

The InChIKey is CHLWRNZYGUQFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3S/c1-17-8-6-7-9-21(17)25(31)30-27-24(26(32)29-19-11-13-20(33-5)14-12-19)22-15-10-18(28(2,3)4)16-23(22)34-27/h6-9,11-14,18H,10,15-16H2,1-5H3,(H,29,32)(H,30,31).

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

6-tert-butyl-N-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 476.64 g/mol, XLogP of 6.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-N-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3451626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).