3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide

C25H22N4OS2 — CID 23746195

About 3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide

3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide (PubChem CID 23746195) has the molecular formula C25H22N4OS2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
• PubChem CID: 23746195
• Molecular Formula: C25H22N4OS2
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.12
• IUPAC Name: 3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
• SMILES: Cc1ccc(C#N)c(SCCC(=O)Nc2sc3c(c2C#N)CCC(c2ccccc2)C3)n1
• InChI: InChI=1S/C25H22N4OS2/c1-16-7-8-19(14-26)24(28-16)31-12-11-23(30)29-25-21(15-27)20-10-9-18(13-22(20)32-25)17-5-3-2-4-6-17/h2-8,18H,9-13H2,1H3,(H,29,30)
• InChIKey: HPTVTZHYZIUXNQ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?

The IUPAC name of 3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide (CID 23746195) is 3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide.

What is the SMILES notation for 3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?

The canonical SMILES for 3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide is Cc1ccc(C#N)c(SCCC(=O)Nc2sc3c(c2C#N)CCC(c2ccccc2)C3)n1.

What is the InChIKey of 3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?

The InChIKey is HPTVTZHYZIUXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4OS2/c1-16-7-8-19(14-26)24(28-16)31-12-11-23(30)29-25-21(15-27)20-10-9-18(13-22(20)32-25)17-5-3-2-4-6-17/h2-8,18H,9-13H2,1H3,(H,29,30).

What are the key properties of 3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?

3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide has a molecular weight of 458.61 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide is sourced from PubChem (CID 23746195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).