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

C18H14F3N3O3S — CID 135469393

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

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

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Related Compounds

Ethyl 1-benzyl-7-(4-fluorophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 2473907
Methyl 7-cyclopropyl-1-ethyl-2-((2-fluorobenzyl)thio)-4-oxo-1,4-dihydropyrido[2,3-d]pyrimidine-5-carboxylate
CID 16030235
ethyl 7-[4-(difluoromethoxy)phenyl]-2-methylsulfanyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
CID 135399353
Sdccgsbi-0662011.P001
CID 135401297
methyl 7-(4-methoxyphenyl)-2-methylsulfanyl-4-oxo-1H-pyrido[2,3-d]pyrimidine-5-carboxylate
CID 135460680
methyl 7-(2-fluoranyl-4-methoxy-phenyl)-2-methylsulfanyl-4-oxidanylidene-1H-pyrido[2,3-d]pyrimidine-5-carboxylate
CID 135788252
Methyl 1-cyclopropyl-7-methyl-2-{[(3-methylphenyl)methyl]sulfanyl}-4-oxo-1H,4H-pyrido[2,3-D]pyrimidine-5-carboxylate
CID 16030205
Methyl 1-cyclopropyl-7-methyl-4-oxo-2-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-1H,4H-pyrido[2,3-D]pyrimidine-5-carboxylate
CID 16030231
Methyl 7-cyclopropyl-1-ethyl-2-{[(2-methylphenyl)methyl]sulfanyl}-4-oxo-1H,4H-pyrido[2,3-D]pyrimidine-5-carboxylate
CID 16030233
methyl 2-methylsulfanyl-4-oxo-7-phenyl-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
CID 135451700
Pyrido(2,3-d)pyrimidine-5-carboxylic acid, 3,4-dihydro-7-methyl-4-oxo-3-phenyl-2-(2-propenylthio)-, ethyl ester
CID 3079855
Pyrido(2,3-d)pyrimidine-5-carboxylic acid, 3,4-dihydro-3,7-dimethyl-4-oxo-2-(2-propenylthio)-,ethyl ester
CID 3079856

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).