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

C28H38N2O4S2 — CID 18817666

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

6-tert-butyl-2-[(4-tert-butylbenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 18817666) has the molecular formula C28H38N2O4S2 and a molecular weight of 530.76 g/mol. Its IUPAC name is 6-tert-butyl-2-[(4-tert-butylbenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[(4-tert-butylbenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 18817666
• Molecular Formula: C28H38N2O4S2
• Molecular Weight: 530.76 g/mol
• Exact Mass: 530.23
• IUPAC Name: 6-tert-butyl-2-[(4-tert-butylbenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC2CCS(=O)(=O)C2)CCC(C(C)(C)C)C3)cc1
• InChI: InChI=1S/C28H38N2O4S2/c1-27(2,3)18-9-7-17(8-10-18)24(31)30-26-23(25(32)29-20-13-14-36(33,34)16-20)21-12-11-19(28(4,5)6)15-22(21)35-26/h7-10,19-20H,11-16H2,1-6H3,(H,29,32)(H,30,31)
• InChIKey: KNSKHTGAFSVEHM-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.76
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-tert-butyl-2-[(4-tert-butylbenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 18817666) is 6-tert-butyl-2-[(4-tert-butylbenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 6-tert-butyl-2-[(4-tert-butylbenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC2CCS(=O)(=O)C2)CCC(C(C)(C)C)C3)cc1.

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

The InChIKey is KNSKHTGAFSVEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4S2/c1-27(2,3)18-9-7-17(8-10-18)24(31)30-26-23(25(32)29-20-13-14-36(33,34)16-20)21-12-11-19(28(4,5)6)15-22(21)35-26/h7-10,19-20H,11-16H2,1-6H3,(H,29,32)(H,30,31).

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

6-tert-butyl-2-[(4-tert-butylbenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 530.76 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[(4-tert-butylbenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 18817666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).