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

C17H14FN3O3S — CID 135478665

IUPACethyl 7-(4-fluorophenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)nc2nc(SC)[nH]c(=O)c12
InChIInChI=1S/C17H14FN3O3S/c1-3-24-16(23)11-8-12(9-4-6-10(18)7-5-9)19-14-13(11)15(22)21-17(20-14)25-2/h4-8H,3H2,1-2H3,(H,19,20,21,22)
InChIKeyZOLMJHMZJSHMEA-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.02
Rot. Bonds4

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

ethyl 7-(4-fluorophenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 135478665) has the molecular formula C17H14FN3O3S and a molecular weight of 359.38 g/mol. Its IUPAC name is ethyl 7-(4-fluorophenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-fluorophenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID135478665
Molecular FormulaC17H14FN3O3S
Molecular Weight359.38 g/mol
Exact Mass359.07
IUPAC Nameethyl 7-(4-fluorophenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)nc2nc(SC)[nH]c(=O)c12
InChIInChI=1S/C17H14FN3O3S/c1-3-24-16(23)11-8-12(9-4-6-10(18)7-5-9)19-14-13(11)15(22)21-17(20-14)25-2/h4-8H,3H2,1-2H3,(H,19,20,21,22)
InChIKeyZOLMJHMZJSHMEA-UHFFFAOYSA-N
XLogP3.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-fluorophenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 7-(4-fluorophenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate (CID 135478665) is ethyl 7-(4-fluorophenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 7-(4-fluorophenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 7-(4-fluorophenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2)nc2nc(SC)[nH]c(=O)c12.
What is the InChIKey of ethyl 7-(4-fluorophenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is ZOLMJHMZJSHMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3S/c1-3-24-16(23)11-8-12(9-4-6-10(18)7-5-9)19-14-13(11)15(22)21-17(20-14)25-2/h4-8H,3H2,1-2H3,(H,19,20,21,22).
What are the key properties of ethyl 7-(4-fluorophenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate?
ethyl 7-(4-fluorophenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 359.38 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-fluorophenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 135478665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).