6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C30H35ClN2O3S — CID 3392127

About 6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3392127) has the molecular formula C30H35ClN2O3S and a molecular weight of 539.14 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 3392127
• Molecular Formula: C30H35ClN2O3S
• Molecular Weight: 539.14 g/mol
• Exact Mass: 538.21
• IUPAC Name: 6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1ccc(NC(=O)c2c(NC(=O)C(C)Oc3ccc(Cl)cc3)sc3c2CCC(C(C)(C)C)C3)cc1C
• InChI: InChI=1S/C30H35ClN2O3S/c1-17-7-11-22(15-18(17)2)32-28(35)26-24-14-8-20(30(4,5)6)16-25(24)37-29(26)33-27(34)19(3)36-23-12-9-21(31)10-13-23/h7,9-13,15,19-20H,8,14,16H2,1-6H3,(H,32,35)(H,33,34)
• InChIKey: DDOIFQTYHKFCDM-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.14
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3392127) is 6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(NC(=O)c2c(NC(=O)C(C)Oc3ccc(Cl)cc3)sc3c2CCC(C(C)(C)C)C3)cc1C.

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

The InChIKey is DDOIFQTYHKFCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O3S/c1-17-7-11-22(15-18(17)2)32-28(35)26-24-14-8-20(30(4,5)6)16-25(24)37-29(26)33-27(34)19(3)36-23-12-9-21(31)10-13-23/h7,9-13,15,19-20H,8,14,16H2,1-6H3,(H,32,35)(H,33,34).

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

6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 539.14 g/mol, XLogP of 7.83, 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-[2-(4-chlorophenoxy)propanoylamino]-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3392127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).