N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide

C23H23N3OS2 — CID 46301909

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide (PubChem CID 46301909) has the molecular formula C23H23N3OS2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide.

Molecular Properties

• Compound Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide
• PubChem CID: 46301909
• Molecular Formula: C23H23N3OS2
• Molecular Weight: 421.59 g/mol
• Exact Mass: 421.13
• IUPAC Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide
• SMILES: CCC(Sc1cc(C)c2ccccc2n1)C(=O)Nc1sc2c(c1C#N)CCCC2
• InChI: InChI=1S/C23H23N3OS2/c1-3-19(28-21-12-14(2)15-8-4-6-10-18(15)25-21)22(27)26-23-17(13-24)16-9-5-7-11-20(16)29-23/h4,6,8,10,12,19H,3,5,7,9,11H2,1-2H3,(H,26,27)
• InChIKey: WUPCILRHCFCXEF-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.59
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide?

The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide (CID 46301909) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide.

What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide?

The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide is CCC(Sc1cc(C)c2ccccc2n1)C(=O)Nc1sc2c(c1C#N)CCCC2.

What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide?

The InChIKey is WUPCILRHCFCXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS2/c1-3-19(28-21-12-14(2)15-8-4-6-10-18(15)25-21)22(27)26-23-17(13-24)16-9-5-7-11-20(16)29-23/h4,6,8,10,12,19H,3,5,7,9,11H2,1-2H3,(H,26,27).

What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide?

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide has a molecular weight of 421.59 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide is sourced from PubChem (CID 46301909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).