methyl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C19H23N3O3S2 — CID 135657990

About methyl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

methyl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135657990) has the molecular formula C19H23N3O3S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is methyl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 135657990
• Molecular Formula: C19H23N3O3S2
• Molecular Weight: 405.55 g/mol
• Exact Mass: 405.12
• IUPAC Name: methyl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2C1c1sccc1C
• InChI: InChI=1S/C19H23N3O3S2/c1-9(2)8-27-19-21-16-14(17(23)22-19)13(15-10(3)6-7-26-15)12(11(4)20-16)18(24)25-5/h6-7,9,13H,8H2,1-5H3,(H2,20,21,22,23)
• InChIKey: KIQQCXQVHBXJGW-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 84.08 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	405.55
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135657990) is methyl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2C1c1sccc1C.

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

The InChIKey is KIQQCXQVHBXJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S2/c1-9(2)8-27-19-21-16-14(17(23)22-19)13(15-10(3)6-7-26-15)12(11(4)20-16)18(24)25-5/h6-7,9,13H,8H2,1-5H3,(H2,20,21,22,23).

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

methyl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 405.55 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-methyl-2-(2-methylpropylsulfanyl)-5-(3-methylthiophen-2-yl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135657990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).