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

C23H25N3O5S — CID 136833666

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

prop-2-enyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 136833666) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is prop-2-enyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 136833666
• Molecular Formula: C23H25N3O5S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.15
• IUPAC Name: prop-2-enyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C23H25N3O5S/c1-6-10-31-22(28)17-13(3)24-20-19(21(27)26-23(25-20)32-11-7-2)18(17)14-8-9-15(29-4)16(12-14)30-5/h6-9,12,18H,1-2,10-11H2,3-5H3,(H2,24,25,26,27)/t18-/m0/s1
• InChIKey: XUVDFLUGXKVNCB-SFHVURJKSA-N
• XLogP: 3.63
• TPSA: 102.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 136833666) is prop-2-enyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@H]1c1ccc(OC)c(OC)c1.

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

The InChIKey is XUVDFLUGXKVNCB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-6-10-31-22(28)17-13(3)24-20-19(21(27)26-23(25-20)32-11-7-2)18(17)14-8-9-15(29-4)16(12-14)30-5/h6-9,12,18H,1-2,10-11H2,3-5H3,(H2,24,25,26,27)/t18-/m0/s1.

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

prop-2-enyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 455.54 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 136833666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).