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

C21H23N3O3S — CID 135816913

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

ethyl (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 135816913) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl (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: ethyl (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: 135816913
• Molecular Formula: C21H23N3O3S
• Molecular Weight: 397.50 g/mol
• Exact Mass: 397.15
• IUPAC Name: ethyl (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=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(C)c1)C(C(=O)OCC)=C(C)N2
• InChI: InChI=1S/C21H23N3O3S/c1-5-10-28-21-23-18-17(19(25)24-21)16(14-9-7-8-12(3)11-14)15(13(4)22-18)20(26)27-6-2/h5,7-9,11,16H,1,6,10H2,2-4H3,(H2,22,23,24,25)/t16-/m0/s1
• InChIKey: MTGLXDYJZNCJIX-INIZCTEOSA-N
• XLogP: 3.75
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.50
LogP ≤ 5	3.75
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 ethyl (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 ethyl (5R)-7-methyl-5-(3-methylphenyl)-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135816913) is ethyl (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 ethyl (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 ethyl (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=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(C)c1)C(C(=O)OCC)=C(C)N2.

What is the InChIKey of ethyl (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 MTGLXDYJZNCJIX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-5-10-28-21-23-18-17(19(25)24-21)16(14-9-7-8-12(3)11-14)15(13(4)22-18)20(26)27-6-2/h5,7-9,11,16H,1,6,10H2,2-4H3,(H2,22,23,24,25)/t16-/m0/s1.

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

ethyl (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 397.50 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (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 135816913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).