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

C24H25N3O4S — CID 94080254

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

(5S)-2-benzylsulfanyl-5-(3-ethoxy-4-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 94080254) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is (5S)-2-benzylsulfanyl-5-(3-ethoxy-4-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: (5S)-2-benzylsulfanyl-5-(3-ethoxy-4-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
• PubChem CID: 94080254
• Molecular Formula: C24H25N3O4S
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.16
• IUPAC Name: (5S)-2-benzylsulfanyl-5-(3-ethoxy-4-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
• SMILES: CCOc1cc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2)n3C)ccc1OC
• InChI: InChI=1S/C24H25N3O4S/c1-4-31-19-12-16(10-11-18(19)30-3)17-13-20(28)25-22-21(17)23(29)26-24(27(22)2)32-14-15-8-6-5-7-9-15/h5-12,17H,4,13-14H2,1-3H3,(H,25,28)/t17-/m0/s1
• InChIKey: PTPMKAJKGIKDQR-KRWDZBQOSA-N
• XLogP: 3.95
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5S)-2-benzylsulfanyl-5-(3-ethoxy-4-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 94080254) is (5S)-2-benzylsulfanyl-5-(3-ethoxy-4-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

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

The canonical SMILES for (5S)-2-benzylsulfanyl-5-(3-ethoxy-4-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is CCOc1cc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2)n3C)ccc1OC.

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

The InChIKey is PTPMKAJKGIKDQR-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-4-31-19-12-16(10-11-18(19)30-3)17-13-20(28)25-22-21(17)23(29)26-24(27(22)2)32-14-15-8-6-5-7-9-15/h5-12,17H,4,13-14H2,1-3H3,(H,25,28)/t17-/m0/s1.

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

(5S)-2-benzylsulfanyl-5-(3-ethoxy-4-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 451.55 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-benzylsulfanyl-5-(3-ethoxy-4-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 94080254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).