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

C23H28N2O3S — CID 3596709

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

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dimethoxybenzamide (PubChem CID 3596709) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dimethoxybenzamide
• PubChem CID: 3596709
• Molecular Formula: C23H28N2O3S
• Molecular Weight: 412.56 g/mol
• Exact Mass: 412.18
• IUPAC Name: N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dimethoxybenzamide
• SMILES: CCC(C)(C)C1CCc2c(sc(NC(=O)c3ccc(OC)cc3OC)c2C#N)C1
• InChI: InChI=1S/C23H28N2O3S/c1-6-23(2,3)14-7-9-16-18(13-24)22(29-20(16)11-14)25-21(26)17-10-8-15(27-4)12-19(17)28-5/h8,10,12,14H,6-7,9,11H2,1-5H3,(H,25,26)
• InChIKey: ZSZOPUPEJYERNW-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.56
LogP ≤ 5	5.43
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]-2,4-dimethoxybenzamide?

The IUPAC name of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dimethoxybenzamide (CID 3596709) is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dimethoxybenzamide.

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

The canonical SMILES for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dimethoxybenzamide is CCC(C)(C)C1CCc2c(sc(NC(=O)c3ccc(OC)cc3OC)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]-2,4-dimethoxybenzamide?

The InChIKey is ZSZOPUPEJYERNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-6-23(2,3)14-7-9-16-18(13-24)22(29-20(16)11-14)25-21(26)17-10-8-15(27-4)12-19(17)28-5/h8,10,12,14H,6-7,9,11H2,1-5H3,(H,25,26).

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

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4-dimethoxybenzamide has a molecular weight of 412.56 g/mol, XLogP of 5.43, 6 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]-2,4-dimethoxybenzamide is sourced from PubChem (CID 3596709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).