2-benzylsulfanyl-5-(3,4-diethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

C25H27N3O4S — CID 50746667

About 2-benzylsulfanyl-5-(3,4-diethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

2-benzylsulfanyl-5-(3,4-diethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 50746667) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(3,4-diethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-5-(3,4-diethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
• PubChem CID: 50746667
• Molecular Formula: C25H27N3O4S
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.17
• IUPAC Name: 2-benzylsulfanyl-5-(3,4-diethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
• SMILES: CCOc1ccc(C2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2)n3C)cc1OCC
• InChI: InChI=1S/C25H27N3O4S/c1-4-31-19-12-11-17(13-20(19)32-5-2)18-14-21(29)26-23-22(18)24(30)27-25(28(23)3)33-15-16-9-7-6-8-10-16/h6-13,18H,4-5,14-15H2,1-3H3,(H,26,29)
• InChIKey: FGNAUXGHDBCRMO-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(3,4-diethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?

The IUPAC name of 2-benzylsulfanyl-5-(3,4-diethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 50746667) is 2-benzylsulfanyl-5-(3,4-diethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

What is the SMILES notation for 2-benzylsulfanyl-5-(3,4-diethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?

The canonical SMILES for 2-benzylsulfanyl-5-(3,4-diethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is CCOc1ccc(C2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2)n3C)cc1OCC.

What is the InChIKey of 2-benzylsulfanyl-5-(3,4-diethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?

The InChIKey is FGNAUXGHDBCRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-4-31-19-12-11-17(13-20(19)32-5-2)18-14-21(29)26-23-22(18)24(30)27-25(28(23)3)33-15-16-9-7-6-8-10-16/h6-13,18H,4-5,14-15H2,1-3H3,(H,26,29).

What are the key properties of 2-benzylsulfanyl-5-(3,4-diethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?

2-benzylsulfanyl-5-(3,4-diethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 465.58 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-5-(3,4-diethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 50746667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).