5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide

C27H28N2O4S2 — CID 92670546

About 5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide

5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 92670546) has the molecular formula C27H28N2O4S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
• PubChem CID: 92670546
• Molecular Formula: C27H28N2O4S2
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.15
• IUPAC Name: 5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)Nc4c(C)cc(C)cc4C)cc3c2)cc1C
• InChI: InChI=1S/C27H28N2O4S2/c1-16-11-18(3)26(19(4)12-16)28-27(30)25-15-20-14-21(7-10-24(20)34-25)29(5)35(31,32)22-8-9-23(33-6)17(2)13-22/h7-15H,1-6H3,(H,28,30)
• InChIKey: MHSRPKKWKZUGDJ-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide?

The IUPAC name of 5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide (CID 92670546) is 5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide?

The canonical SMILES for 5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide is COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)Nc4c(C)cc(C)cc4C)cc3c2)cc1C.

What is the InChIKey of 5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide?

The InChIKey is MHSRPKKWKZUGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S2/c1-16-11-18(3)26(19(4)12-16)28-27(30)25-15-20-14-21(7-10-24(20)34-25)29(5)35(31,32)22-8-9-23(33-6)17(2)13-22/h7-15H,1-6H3,(H,28,30).

What are the key properties of 5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide?

5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 508.67 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 92670546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).