N-[3-cyano-6-[(3-methylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylsulfanylphenyl)acetamide

C25H25N3OS2 — CID 167297884

About N-[3-cyano-6-[(3-methylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylsulfanylphenyl)acetamide

N-[3-cyano-6-[(3-methylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylsulfanylphenyl)acetamide (PubChem CID 167297884) has the molecular formula C25H25N3OS2 and a molecular weight of 447.63 g/mol. Its IUPAC name is N-[3-cyano-6-[(3-methylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylsulfanylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-cyano-6-[(3-methylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylsulfanylphenyl)acetamide
• PubChem CID: 167297884
• Molecular Formula: C25H25N3OS2
• Molecular Weight: 447.63 g/mol
• Exact Mass: 447.14
• IUPAC Name: N-[3-cyano-6-[(3-methylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylsulfanylphenyl)acetamide
• SMILES: CSc1ccc(CC(=O)Nc2sc3c(c2C#N)CCN(Cc2cccc(C)c2)C3)cc1
• InChI: InChI=1S/C25H25N3OS2/c1-17-4-3-5-19(12-17)15-28-11-10-21-22(14-26)25(31-23(21)16-28)27-24(29)13-18-6-8-20(30-2)9-7-18/h3-9,12H,10-11,13,15-16H2,1-2H3,(H,27,29)
• InChIKey: GBCSUXCHYFKFTB-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.63
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-[(3-methylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylsulfanylphenyl)acetamide?

The IUPAC name of N-[3-cyano-6-[(3-methylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylsulfanylphenyl)acetamide (CID 167297884) is N-[3-cyano-6-[(3-methylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylsulfanylphenyl)acetamide.

What is the SMILES notation for N-[3-cyano-6-[(3-methylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylsulfanylphenyl)acetamide?

The canonical SMILES for N-[3-cyano-6-[(3-methylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylsulfanylphenyl)acetamide is CSc1ccc(CC(=O)Nc2sc3c(c2C#N)CCN(Cc2cccc(C)c2)C3)cc1.

What is the InChIKey of N-[3-cyano-6-[(3-methylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylsulfanylphenyl)acetamide?

The InChIKey is GBCSUXCHYFKFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS2/c1-17-4-3-5-19(12-17)15-28-11-10-21-22(14-26)25(31-23(21)16-28)27-24(29)13-18-6-8-20(30-2)9-7-18/h3-9,12H,10-11,13,15-16H2,1-2H3,(H,27,29).

What are the key properties of N-[3-cyano-6-[(3-methylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylsulfanylphenyl)acetamide?

N-[3-cyano-6-[(3-methylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylsulfanylphenyl)acetamide has a molecular weight of 447.63 g/mol, XLogP of 5.39, 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-[(3-methylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 167297884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).