2-[[3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide

C25H25N3O3S — CID 3160925

About 2-[[3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide

2-[[3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide (PubChem CID 3160925) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[[3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide
• PubChem CID: 3160925
• Molecular Formula: C25H25N3O3S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.16
• IUPAC Name: 2-[[3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide
• SMILES: Cc1ccc(C2C(C#N)=C(SCC(=O)Nc3ccccc3)NC3=C2C(=O)CC(C)(C)C3)o1
• InChI: InChI=1S/C25H25N3O3S/c1-15-9-10-20(31-15)22-17(13-26)24(28-18-11-25(2,3)12-19(29)23(18)22)32-14-21(30)27-16-7-5-4-6-8-16/h4-10,22,28H,11-12,14H2,1-3H3,(H,27,30)
• InChIKey: IAYKPDAQDVMQAU-UHFFFAOYSA-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-[[3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide?

The IUPAC name of 2-[[3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide (CID 3160925) is 2-[[3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide.

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

The canonical SMILES for 2-[[3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide is Cc1ccc(C2C(C#N)=C(SCC(=O)Nc3ccccc3)NC3=C2C(=O)CC(C)(C)C3)o1.

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

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

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

2-[[3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide 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-[[3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 3160925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).