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

C22H23N3O3S — CID 135815878

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

prop-2-enyl (5R)-7-methyl-5-(3-methylphenyl)-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135815878) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is prop-2-enyl (5R)-7-methyl-5-(3-methylphenyl)-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)-7-methyl-5-(3-methylphenyl)-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 135815878
• Molecular Formula: C22H23N3O3S
• Molecular Weight: 409.51 g/mol
• Exact Mass: 409.15
• IUPAC Name: prop-2-enyl (5R)-7-methyl-5-(3-methylphenyl)-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]1c1cccc(C)c1
• InChI: InChI=1S/C22H23N3O3S/c1-5-10-28-21(27)16-14(4)23-19-18(17(16)15-9-7-8-13(3)12-15)20(26)25-22(24-19)29-11-6-2/h5-9,12,17H,1-2,10-11H2,3-4H3,(H2,23,24,25,26)/t17-/m0/s1
• InChIKey: HLRUMFYHLHJUPN-KRWDZBQOSA-N
• XLogP: 3.92
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.51
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-7-methyl-5-(3-methylphenyl)-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)-7-methyl-5-(3-methylphenyl)-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135815878) is prop-2-enyl (5R)-7-methyl-5-(3-methylphenyl)-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)-7-methyl-5-(3-methylphenyl)-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)-7-methyl-5-(3-methylphenyl)-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]1c1cccc(C)c1.

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

The InChIKey is HLRUMFYHLHJUPN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-5-10-28-21(27)16-14(4)23-19-18(17(16)15-9-7-8-13(3)12-15)20(26)25-22(24-19)29-11-6-2/h5-9,12,17H,1-2,10-11H2,3-4H3,(H2,23,24,25,26)/t17-/m0/s1.

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

prop-2-enyl (5R)-7-methyl-5-(3-methylphenyl)-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R)-7-methyl-5-(3-methylphenyl)-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135815878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).