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

C17H15N3O4S — CID 135460680

IUPACmethyl 7-(4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(OC)cc2)nc2nc(SC)[nH]c(=O)c12
InChIInChI=1S/C17H15N3O4S/c1-23-10-6-4-9(5-7-10)12-8-11(16(22)24-2)13-14(18-12)19-17(25-3)20-15(13)21/h4-8H,1-3H3,(H,18,19,20,21)
InChIKeyFUHOQWANNLBPTQ-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.50
Rot. Bonds4

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

methyl 7-(4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 135460680) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is methyl 7-(4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-(4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID135460680
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Namemethyl 7-(4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(OC)cc2)nc2nc(SC)[nH]c(=O)c12
InChIInChI=1S/C17H15N3O4S/c1-23-10-6-4-9(5-7-10)12-8-11(16(22)24-2)13-14(18-12)19-17(25-3)20-15(13)21/h4-8H,1-3H3,(H,18,19,20,21)
InChIKeyFUHOQWANNLBPTQ-UHFFFAOYSA-N
XLogP2.50
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of methyl 7-(4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate (CID 135460680) is methyl 7-(4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 7-(4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 7-(4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate is COC(=O)c1cc(-c2ccc(OC)cc2)nc2nc(SC)[nH]c(=O)c12.
What is the InChIKey of methyl 7-(4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is FUHOQWANNLBPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-23-10-6-4-9(5-7-10)12-8-11(16(22)24-2)13-14(18-12)19-17(25-3)20-15(13)21/h4-8H,1-3H3,(H,18,19,20,21).
What are the key properties of methyl 7-(4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate?
methyl 7-(4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 357.39 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 135460680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).