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

C22H21N3O3S — CID 156590627

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

prop-2-enyl 7-methyl-5-(2-methylphenyl)-4-oxo-2-prop-2-enylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 156590627) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is prop-2-enyl 7-methyl-5-(2-methylphenyl)-4-oxo-2-prop-2-enylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 7-methyl-5-(2-methylphenyl)-4-oxo-2-prop-2-enylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 156590627
• Molecular Formula: C22H21N3O3S
• Molecular Weight: 407.50 g/mol
• Exact Mass: 407.13
• IUPAC Name: prop-2-enyl 7-methyl-5-(2-methylphenyl)-4-oxo-2-prop-2-enylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)c1c(C)nc2nc(SCC=C)[nH]c(=O)c2c1-c1ccccc1C
• InChI: InChI=1S/C22H21N3O3S/c1-5-11-28-21(27)16-14(4)23-19-18(17(16)15-10-8-7-9-13(15)3)20(26)25-22(24-19)29-12-6-2/h5-10H,1-2,11-12H2,3-4H3,(H,23,24,25,26)
• InChIKey: VTUDTJLCVAEYMU-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.50
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
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 7-methyl-5-(2-methylphenyl)-4-oxo-2-prop-2-enylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 7-methyl-5-(2-methylphenyl)-4-oxo-2-prop-2-enylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 156590627) is prop-2-enyl 7-methyl-5-(2-methylphenyl)-4-oxo-2-prop-2-enylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl 7-methyl-5-(2-methylphenyl)-4-oxo-2-prop-2-enylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is C=CCOC(=O)c1c(C)nc2nc(SCC=C)[nH]c(=O)c2c1-c1ccccc1C.

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

The InChIKey is VTUDTJLCVAEYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-5-11-28-21(27)16-14(4)23-19-18(17(16)15-10-8-7-9-13(15)3)20(26)25-22(24-19)29-12-6-2/h5-10H,1-2,11-12H2,3-4H3,(H,23,24,25,26).

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

prop-2-enyl 7-methyl-5-(2-methylphenyl)-4-oxo-2-prop-2-enylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 407.50 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 7-methyl-5-(2-methylphenyl)-4-oxo-2-prop-2-enylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 156590627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).