methyl 2-benzylsulfanyl-5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C25H25N3O5S — CID 135460892

About methyl 2-benzylsulfanyl-5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

methyl 2-benzylsulfanyl-5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135460892) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is methyl 2-benzylsulfanyl-5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-benzylsulfanyl-5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 135460892
• Molecular Formula: C25H25N3O5S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.15
• IUPAC Name: methyl 2-benzylsulfanyl-5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)Nc2nc(SCc3ccccc3)[nH]c(=O)c2C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C25H25N3O5S/c1-14-19(24(30)33-4)20(16-10-11-17(31-2)18(12-16)32-3)21-22(26-14)27-25(28-23(21)29)34-13-15-8-6-5-7-9-15/h5-12,20H,13H2,1-4H3,(H2,26,27,28,29)
• InChIKey: CUKOJEQAJMJNHQ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 102.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-benzylsulfanyl-5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135460892) is methyl 2-benzylsulfanyl-5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 2-benzylsulfanyl-5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2nc(SCc3ccccc3)[nH]c(=O)c2C1c1ccc(OC)c(OC)c1.

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

The InChIKey is CUKOJEQAJMJNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-14-19(24(30)33-4)20(16-10-11-17(31-2)18(12-16)32-3)21-22(26-14)27-25(28-23(21)29)34-13-15-8-6-5-7-9-15/h5-12,20H,13H2,1-4H3,(H2,26,27,28,29).

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

methyl 2-benzylsulfanyl-5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 479.56 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-benzylsulfanyl-5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135460892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).