2-[[(4R)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide

C25H25N3O3S — CID 51516204

About 2-[[(4R)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide

2-[[(4R)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 51516204) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[[(4R)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(4R)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
• PubChem CID: 51516204
• Molecular Formula: C25H25N3O3S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.16
• IUPAC Name: 2-[[(4R)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)CSC2=C(C#N)[C@H](c3ccco3)C3=C(CC(C)(C)CC3=O)N2)c1
• InChI: InChI=1S/C25H25N3O3S/c1-15-6-4-7-16(10-15)27-21(30)14-32-24-17(13-26)22(20-8-5-9-31-20)23-18(28-24)11-25(2,3)12-19(23)29/h4-10,22,28H,11-12,14H2,1-3H3,(H,27,30)/t22-/m1/s1
• InChIKey: LIZSLYABIKYNSH-JOCHJYFZSA-N
• XLogP: 5.03
• TPSA: 95.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[[(4R)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 51516204) is 2-[[(4R)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for 2-[[(4R)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[[(4R)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSC2=C(C#N)[C@H](c3ccco3)C3=C(CC(C)(C)CC3=O)N2)c1.

What is the InChIKey of 2-[[(4R)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?

The InChIKey is LIZSLYABIKYNSH-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-15-6-4-7-16(10-15)27-21(30)14-32-24-17(13-26)22(20-8-5-9-31-20)23-18(28-24)11-25(2,3)12-19(23)29/h4-10,22,28H,11-12,14H2,1-3H3,(H,27,30)/t22-/m1/s1.

What are the key properties of 2-[[(4R)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?

2-[[(4R)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 447.56 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 51516204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).