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

C24H30N2OS — CID 4066297

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

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-phenylbutanamide (PubChem CID 4066297) has the molecular formula C24H30N2OS and a molecular weight of 394.58 g/mol. Its IUPAC name is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-phenylbutanamide.

Molecular Properties

• Compound Name: N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-phenylbutanamide
• PubChem CID: 4066297
• Molecular Formula: C24H30N2OS
• Molecular Weight: 394.58 g/mol
• Exact Mass: 394.21
• IUPAC Name: N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-phenylbutanamide
• SMILES: CCC(C(=O)Nc1sc2c(c1C#N)CCC(C(C)(C)CC)C2)c1ccccc1
• InChI: InChI=1S/C24H30N2OS/c1-5-18(16-10-8-7-9-11-16)22(27)26-23-20(15-25)19-13-12-17(14-21(19)28-23)24(3,4)6-2/h7-11,17-18H,5-6,12-14H2,1-4H3,(H,26,27)
• InChIKey: SFQQVSSYEGODNK-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 52.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.58
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-phenylbutanamide?

The IUPAC name of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-phenylbutanamide (CID 4066297) is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-phenylbutanamide.

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

The canonical SMILES for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-phenylbutanamide is CCC(C(=O)Nc1sc2c(c1C#N)CCC(C(C)(C)CC)C2)c1ccccc1.

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

The InChIKey is SFQQVSSYEGODNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2OS/c1-5-18(16-10-8-7-9-11-16)22(27)26-23-20(15-25)19-13-12-17(14-21(19)28-23)24(3,4)6-2/h7-11,17-18H,5-6,12-14H2,1-4H3,(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-phenylbutanamide?

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-phenylbutanamide has a molecular weight of 394.58 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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-phenylbutanamide is sourced from PubChem (CID 4066297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).