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

C19H21N3O4S — CID 135514939

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

ethyl 5-(3-methoxyphenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135514939) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is ethyl 5-(3-methoxyphenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(3-methoxyphenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 135514939
• Molecular Formula: C19H21N3O4S
• Molecular Weight: 387.46 g/mol
• Exact Mass: 387.13
• IUPAC Name: ethyl 5-(3-methoxyphenyl)-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)c2C1c1cccc(OC)c1
• InChI: InChI=1S/C19H21N3O4S/c1-5-26-18(24)13-10(2)20-16-15(17(23)22-19(21-16)27-4)14(13)11-7-6-8-12(9-11)25-3/h6-9,14H,5H2,1-4H3,(H2,20,21,22,23)
• InChIKey: LBFNCXRTSHUWQC-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 93.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.46
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(3-methoxyphenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135514939) is ethyl 5-(3-methoxyphenyl)-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-(3-methoxyphenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-(3-methoxyphenyl)-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)c2C1c1cccc(OC)c1.

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

The InChIKey is LBFNCXRTSHUWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-5-26-18(24)13-10(2)20-16-15(17(23)22-19(21-16)27-4)14(13)11-7-6-8-12(9-11)25-3/h6-9,14H,5H2,1-4H3,(H2,20,21,22,23).

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

ethyl 5-(3-methoxyphenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(3-methoxyphenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135514939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).