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

C32H28N4OS2 — CID 23973444

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

3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide (PubChem CID 23973444) has the molecular formula C32H28N4OS2 and a molecular weight of 548.74 g/mol. Its IUPAC name is 3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
• PubChem CID: 23973444
• Molecular Formula: C32H28N4OS2
• Molecular Weight: 548.74 g/mol
• Exact Mass: 548.17
• IUPAC Name: 3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
• SMILES: Cc1ccc(-c2cc(-c3ccccc3)nc(SCCC(=O)Nc3sc4c(c3C#N)CCC(C)C4)c2C#N)cc1
• InChI: InChI=1S/C32H28N4OS2/c1-20-8-11-22(12-9-20)25-17-28(23-6-4-3-5-7-23)35-31(27(25)19-34)38-15-14-30(37)36-32-26(18-33)24-13-10-21(2)16-29(24)39-32/h3-9,11-12,17,21H,10,13-16H2,1-2H3,(H,36,37)
• InChIKey: WVYDXXPJGYPXOU-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.74
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide (CID 23973444) is 3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide.

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

The canonical SMILES for 3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide is Cc1ccc(-c2cc(-c3ccccc3)nc(SCCC(=O)Nc3sc4c(c3C#N)CCC(C)C4)c2C#N)cc1.

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

The InChIKey is WVYDXXPJGYPXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4OS2/c1-20-8-11-22(12-9-20)25-17-28(23-6-4-3-5-7-23)35-31(27(25)19-34)38-15-14-30(37)36-32-26(18-33)24-13-10-21(2)16-29(24)39-32/h3-9,11-12,17,21H,10,13-16H2,1-2H3,(H,36,37).

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

3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide has a molecular weight of 548.74 g/mol, XLogP of 7.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide is sourced from PubChem (CID 23973444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).