N-butyl-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide

C27H35NOS — CID 54048073

About N-butyl-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide

N-butyl-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide (PubChem CID 54048073) has the molecular formula C27H35NOS and a molecular weight of 421.65 g/mol. Its IUPAC name is N-butyl-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide.

Molecular Properties

• Compound Name: N-butyl-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide
• PubChem CID: 54048073
• Molecular Formula: C27H35NOS
• Molecular Weight: 421.65 g/mol
• Exact Mass: 421.24
• IUPAC Name: N-butyl-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide
• SMILES: CCCCNC(=O)c1ccc2cc(C=C(C)C=CC3=C(C)CCCC3(C)C)sc2c1
• InChI: InChI=1S/C27H35NOS/c1-6-7-15-28-26(29)22-12-11-21-17-23(30-25(21)18-22)16-19(2)10-13-24-20(3)9-8-14-27(24,4)5/h10-13,16-18H,6-9,14-15H2,1-5H3,(H,28,29)
• InChIKey: LQYDTOVAMHLMQU-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.65
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide?

The IUPAC name of N-butyl-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide (CID 54048073) is N-butyl-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide.

What is the SMILES notation for N-butyl-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide?

The canonical SMILES for N-butyl-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide is CCCCNC(=O)c1ccc2cc(C=C(C)C=CC3=C(C)CCCC3(C)C)sc2c1.

What is the InChIKey of N-butyl-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide?

The InChIKey is LQYDTOVAMHLMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NOS/c1-6-7-15-28-26(29)22-12-11-21-17-23(30-25(21)18-22)16-19(2)10-13-24-20(3)9-8-14-27(24,4)5/h10-13,16-18H,6-9,14-15H2,1-5H3,(H,28,29).

What are the key properties of N-butyl-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide?

N-butyl-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide has a molecular weight of 421.65 g/mol, XLogP of 7.92, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide is sourced from PubChem (CID 54048073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).