(4-methylphenyl) 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate

C27H27N3O4S — CID 23475961

About (4-methylphenyl) 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate

(4-methylphenyl) 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate (PubChem CID 23475961) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is (4-methylphenyl) 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: (4-methylphenyl) 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate
• PubChem CID: 23475961
• Molecular Formula: C27H27N3O4S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.17
• IUPAC Name: (4-methylphenyl) 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate
• SMILES: COc1cccc(-c2c(C#N)c(SCC(=O)Oc3ccc(C)cc3)nc3c2CN(C)CC3)c1OC
• InChI: InChI=1S/C27H27N3O4S/c1-17-8-10-18(11-9-17)34-24(31)16-35-27-20(14-28)25(21-15-30(2)13-12-22(21)29-27)19-6-5-7-23(32-3)26(19)33-4/h5-11H,12-13,15-16H2,1-4H3
• InChIKey: ORQUIKJTQGBJOV-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 84.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate?

The IUPAC name of (4-methylphenyl) 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate (CID 23475961) is (4-methylphenyl) 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate.

What is the SMILES notation for (4-methylphenyl) 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate?

The canonical SMILES for (4-methylphenyl) 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate is COc1cccc(-c2c(C#N)c(SCC(=O)Oc3ccc(C)cc3)nc3c2CN(C)CC3)c1OC.

What is the InChIKey of (4-methylphenyl) 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate?

The InChIKey is ORQUIKJTQGBJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-17-8-10-18(11-9-17)34-24(31)16-35-27-20(14-28)25(21-15-30(2)13-12-22(21)29-27)19-6-5-7-23(32-3)26(19)33-4/h5-11H,12-13,15-16H2,1-4H3.

What are the key properties of (4-methylphenyl) 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate?

(4-methylphenyl) 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate has a molecular weight of 489.60 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl) 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 23475961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).