2-[[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide

C29H25N3O4S — CID 3790262

About 2-[[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide

2-[[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide (PubChem CID 3790262) has the molecular formula C29H25N3O4S and a molecular weight of 511.60 g/mol. Its IUPAC name is 2-[[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
• PubChem CID: 3790262
• Molecular Formula: C29H25N3O4S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.16
• IUPAC Name: 2-[[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
• SMILES: COc1cc(C2C(C#N)=C(SCC(=O)Nc3cccc4ccccc34)NC3=C2C(=O)CCC3)ccc1O
• InChI: InChI=1S/C29H25N3O4S/c1-36-25-14-18(12-13-23(25)33)27-20(15-30)29(32-22-10-5-11-24(34)28(22)27)37-16-26(35)31-21-9-4-7-17-6-2-3-8-19(17)21/h2-4,6-9,12-14,27,32-33H,5,10-11,16H2,1H3,(H,31,35)
• InChIKey: KATXMINTSTVMRP-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 111.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide (CID 3790262) is 2-[[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide is COc1cc(C2C(C#N)=C(SCC(=O)Nc3cccc4ccccc34)NC3=C2C(=O)CCC3)ccc1O.

What is the InChIKey of 2-[[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

The InChIKey is KATXMINTSTVMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4S/c1-36-25-14-18(12-13-23(25)33)27-20(15-30)29(32-22-10-5-11-24(34)28(22)27)37-16-26(35)31-21-9-4-7-17-6-2-3-8-19(17)21/h2-4,6-9,12-14,27,32-33H,5,10-11,16H2,1H3,(H,31,35).

What are the key properties of 2-[[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

2-[[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide has a molecular weight of 511.60 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 3790262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).