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Ethyl 2-methylsulfanyl-4-oxo-7-[3-(trifluoromethyl)phenyl]-3H-pyrido[2,3-d]pyrimidine-5-carboxylate

C18H14F3N3O3S — CID 135469393

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

IUPACethyl 2-methylsulfanyl-4-oxo-7-[3-(trifluoromethyl)phenyl]-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)nc2nc(SC)[nH]c(=O)c12
InChIInChI=1S/C18H14F3N3O3S/c1-3-27-16(26)11-8-12(9-5-4-6-10(7-9)18(19,20)21)22-14-13(11)15(25)24-17(23-14)28-2/h4-8H,3H2,1-2H3,(H,22,23,24,25)
InChIKeyWLNYRDGSDHRQDW-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.90
Rot. Bonds4

About Ethyl 2-methylsulfanyl-4-oxo-7-[3-(trifluoromethyl)phenyl]-3H-pyrido[2,3-d]pyrimidine-5-carboxylate

Ethyl 2-methylsulfanyl-4-oxo-7-[3-(trifluoromethyl)phenyl]-3H-pyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 135469393) has the molecular formula C18H14F3N3O3S and a molecular weight of 409.39 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-4-oxo-7-[3-(trifluoromethyl)phenyl]-3H-pyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound NameEthyl 2-methylsulfanyl-4-oxo-7-[3-(trifluoromethyl)phenyl]-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID135469393
Molecular FormulaC18H14F3N3O3S
Molecular Weight409.39 g/mol
Exact Mass409.07
IUPAC Nameethyl 2-methylsulfanyl-4-oxo-7-[3-(trifluoromethyl)phenyl]-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)nc2nc(SC)[nH]c(=O)c12
InChIInChI=1S/C18H14F3N3O3S/c1-3-27-16(26)11-8-12(9-5-4-6-10(7-9)18(19,20)21)22-14-13(11)15(25)24-17(23-14)28-2/h4-8H,3H2,1-2H3,(H,22,23,24,25)
InChIKeyWLNYRDGSDHRQDW-UHFFFAOYSA-N
XLogP3.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Ethyl 2-methylsulfanyl-4-oxo-7-[3-(trifluoromethyl)phenyl]-3H-pyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of Ethyl 2-methylsulfanyl-4-oxo-7-[3-(trifluoromethyl)phenyl]-3H-pyrido[2,3-d]pyrimidine-5-carboxylate (CID 135469393) is ethyl 2-methylsulfanyl-4-oxo-7-[3-(trifluoromethyl)phenyl]-3H-pyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for Ethyl 2-methylsulfanyl-4-oxo-7-[3-(trifluoromethyl)phenyl]-3H-pyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for Ethyl 2-methylsulfanyl-4-oxo-7-[3-(trifluoromethyl)phenyl]-3H-pyrido[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)nc2nc(SC)[nH]c(=O)c12.
What is the InChIKey of Ethyl 2-methylsulfanyl-4-oxo-7-[3-(trifluoromethyl)phenyl]-3H-pyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is WLNYRDGSDHRQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3S/c1-3-27-16(26)11-8-12(9-5-4-6-10(7-9)18(19,20)21)22-14-13(11)15(25)24-17(23-14)28-2/h4-8H,3H2,1-2H3,(H,22,23,24,25).
What are the key properties of Ethyl 2-methylsulfanyl-4-oxo-7-[3-(trifluoromethyl)phenyl]-3H-pyrido[2,3-d]pyrimidine-5-carboxylate?
Ethyl 2-methylsulfanyl-4-oxo-7-[3-(trifluoromethyl)phenyl]-3H-pyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 409.39 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-methylsulfanyl-4-oxo-7-[3-(trifluoromethyl)phenyl]-3H-pyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 135469393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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