N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dimethoxyphenyl)acetamide

C24H30N2O3S — CID 4252397

About N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dimethoxyphenyl)acetamide

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 4252397) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 4252397
• Molecular Formula: C24H30N2O3S
• Molecular Weight: 426.58 g/mol
• Exact Mass: 426.20
• IUPAC Name: N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dimethoxyphenyl)acetamide
• SMILES: CCC(C)(C)C1CCc2c(sc(NC(=O)Cc3ccc(OC)c(OC)c3)c2C#N)C1
• InChI: InChI=1S/C24H30N2O3S/c1-6-24(2,3)16-8-9-17-18(14-25)23(30-21(17)13-16)26-22(27)12-15-7-10-19(28-4)20(11-15)29-5/h7,10-11,16H,6,8-9,12-13H2,1-5H3,(H,26,27)
• InChIKey: UDUQVXVCJJJQOK-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.58
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dimethoxyphenyl)acetamide?

The IUPAC name of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dimethoxyphenyl)acetamide (CID 4252397) is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dimethoxyphenyl)acetamide.

What is the SMILES notation for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dimethoxyphenyl)acetamide?

The canonical SMILES for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dimethoxyphenyl)acetamide is CCC(C)(C)C1CCc2c(sc(NC(=O)Cc3ccc(OC)c(OC)c3)c2C#N)C1.

What is the InChIKey of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dimethoxyphenyl)acetamide?

The InChIKey is UDUQVXVCJJJQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-6-24(2,3)16-8-9-17-18(14-25)23(30-21(17)13-16)26-22(27)12-15-7-10-19(28-4)20(11-15)29-5/h7,10-11,16H,6,8-9,12-13H2,1-5H3,(H,26,27).

What are the key properties of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dimethoxyphenyl)acetamide?

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 426.58 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 4252397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).