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

C20H20ClN3O3S — CID 135657928

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

ethyl 5-(4-chlorophenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135657928) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(4-chlorophenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 135657928
• Molecular Formula: C20H20ClN3O3S
• Molecular Weight: 417.92 g/mol
• Exact Mass: 417.09
• IUPAC Name: ethyl 5-(4-chlorophenyl)-7-methyl-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(c1ccc(Cl)cc1)C(C(=O)OCC)=C(C)N2
• InChI: InChI=1S/C20H20ClN3O3S/c1-4-10-28-20-23-17-16(18(25)24-20)15(12-6-8-13(21)9-7-12)14(11(3)22-17)19(26)27-5-2/h4,6-9,15H,1,5,10H2,2-3H3,(H2,22,23,24,25)
• InChIKey: LPDPASHDSPLHRX-UHFFFAOYSA-N
• XLogP: 4.10
• 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	417.92
LogP ≤ 5	4.10
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 5-(4-chlorophenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(4-chlorophenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135657928) is ethyl 5-(4-chlorophenyl)-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 ethyl 5-(4-chlorophenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-(4-chlorophenyl)-7-methyl-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(c1ccc(Cl)cc1)C(C(=O)OCC)=C(C)N2.

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

The InChIKey is LPDPASHDSPLHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-4-10-28-20-23-17-16(18(25)24-20)15(12-6-8-13(21)9-7-12)14(11(3)22-17)19(26)27-5-2/h4,6-9,15H,1,5,10H2,2-3H3,(H2,22,23,24,25).

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

ethyl 5-(4-chlorophenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 417.92 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-chlorophenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135657928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).