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

C20H23N3O4S — CID 135540637

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

ethyl 5-(4-ethoxyphenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135540637) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is ethyl 5-(4-ethoxyphenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(4-ethoxyphenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 135540637
• Molecular Formula: C20H23N3O4S
• Molecular Weight: 401.49 g/mol
• Exact Mass: 401.14
• IUPAC Name: ethyl 5-(4-ethoxyphenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SC)[nH]c(=O)c2C1c1ccc(OCC)cc1
• InChI: InChI=1S/C20H23N3O4S/c1-5-26-13-9-7-12(8-10-13)15-14(19(25)27-6-2)11(3)21-17-16(15)18(24)23-20(22-17)28-4/h7-10,15H,5-6H2,1-4H3,(H2,21,22,23,24)
• InChIKey: PZVIUSCQUBXSNZ-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 93.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.49
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-ethoxyphenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(4-ethoxyphenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135540637) is ethyl 5-(4-ethoxyphenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-(4-ethoxyphenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-(4-ethoxyphenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SC)[nH]c(=O)c2C1c1ccc(OCC)cc1.

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

The InChIKey is PZVIUSCQUBXSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-5-26-13-9-7-12(8-10-13)15-14(19(25)27-6-2)11(3)21-17-16(15)18(24)23-20(22-17)28-4/h7-10,15H,5-6H2,1-4H3,(H2,21,22,23,24).

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

ethyl 5-(4-ethoxyphenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 401.49 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-ethoxyphenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135540637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).