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

C17H14FN3O4S — CID 135788252

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 7-(2-fluoro-4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(OC)cc2F)nc2nc(SC)[nH]c(=O)c12
InChIInChI=1S/C17H14FN3O4S/c1-24-8-4-5-9(11(18)6-8)12-7-10(16(23)25-2)13-14(19-12)20-17(26-3)21-15(13)22/h4-7H,1-3H3,(H,19,20,21,22)
InChIKeySTOIEVWEJNIHDK-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.64
Rot. Bonds4

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

Methyl 7-(2-fluoro-4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 135788252) has the molecular formula C17H14FN3O4S and a molecular weight of 375.38 g/mol. Its IUPAC name is methyl 7-(2-fluoro-4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound NameMethyl 7-(2-fluoro-4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID135788252
Molecular FormulaC17H14FN3O4S
Molecular Weight375.38 g/mol
Exact Mass375.07
IUPAC Namemethyl 7-(2-fluoro-4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(OC)cc2F)nc2nc(SC)[nH]c(=O)c12
InChIInChI=1S/C17H14FN3O4S/c1-24-8-4-5-9(11(18)6-8)12-7-10(16(23)25-2)13-14(19-12)20-17(26-3)21-15(13)22/h4-7H,1-3H3,(H,19,20,21,22)
InChIKeySTOIEVWEJNIHDK-UHFFFAOYSA-N
XLogP2.64
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Methyl 7-(2-fluoro-4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of Methyl 7-(2-fluoro-4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate (CID 135788252) is methyl 7-(2-fluoro-4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for Methyl 7-(2-fluoro-4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for Methyl 7-(2-fluoro-4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate is COC(=O)c1cc(-c2ccc(OC)cc2F)nc2nc(SC)[nH]c(=O)c12.
What is the InChIKey of Methyl 7-(2-fluoro-4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is STOIEVWEJNIHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O4S/c1-24-8-4-5-9(11(18)6-8)12-7-10(16(23)25-2)13-14(19-12)20-17(26-3)21-15(13)22/h4-7H,1-3H3,(H,19,20,21,22).
What are the key properties of Methyl 7-(2-fluoro-4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate?
Methyl 7-(2-fluoro-4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 375.38 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 7-(2-fluoro-4-methoxyphenyl)-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 135788252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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