5-(difluoromethyl)-1-ethyl-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

C17H15F2N3O2S — CID 29091431

IUPAC5-(difluoromethyl)-1-ethyl-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cccc(OC)c3)nc21
InChIInChI=1S/C17H15F2N3O2S/c1-3-22-15-13(16(23)21-17(22)25)11(14(18)19)8-12(20-15)9-5-4-6-10(7-9)24-2/h4-8,14H,3H2,1-2H3,(H,21,23,25)
InChIKeyWPCBWGYWXSLGMR-UHFFFAOYSA-N
MW363.39 g/mol
LogP4.09
Rot. Bonds4

About 5-(difluoromethyl)-1-ethyl-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

5-(difluoromethyl)-1-ethyl-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29091431) has the molecular formula C17H15F2N3O2S and a molecular weight of 363.39 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-ethyl-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(difluoromethyl)-1-ethyl-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29091431
Molecular FormulaC17H15F2N3O2S
Molecular Weight363.39 g/mol
Exact Mass363.09
IUPAC Name5-(difluoromethyl)-1-ethyl-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cccc(OC)c3)nc21
InChIInChI=1S/C17H15F2N3O2S/c1-3-22-15-13(16(23)21-17(22)25)11(14(18)19)8-12(20-15)9-5-4-6-10(7-9)24-2/h4-8,14H,3H2,1-2H3,(H,21,23,25)
InChIKeyWPCBWGYWXSLGMR-UHFFFAOYSA-N
XLogP4.09
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(difluoromethyl)-1-(2-methoxyethyl)-7-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29090805
5-(difluoromethyl)-1-(2-methoxyethyl)-7-(2-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29090749
5-(difluoromethyl)-1-(2-methoxyethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29090754
methyl 7-(3-methoxyphenyl)-4-oxo-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 44823585
1-(2-methoxyphenyl)-7-(3-methoxyphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090468
5-(difluoromethyl)-1-(3-methoxypropyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 29091328
methyl 7-(3,4-dichlorophenyl)-1-ethyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 44822075
1-ethyl-7-(4-fluorophenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29091429
1-butan-2-yl-5-(difluoromethyl)-7-(furan-2-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 44823590
13-(difluoromethyl)-6-hydroxy-11-(3-methoxyphenyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 54734659
4-[4-(difluoromethyl)-6-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid
CID 29090416
1-(3-methoxypropyl)-7-phenyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29091313

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-ethyl-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(difluoromethyl)-1-ethyl-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29091431) is 5-(difluoromethyl)-1-ethyl-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(difluoromethyl)-1-ethyl-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(difluoromethyl)-1-ethyl-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is CCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cccc(OC)c3)nc21.
What is the InChIKey of 5-(difluoromethyl)-1-ethyl-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is WPCBWGYWXSLGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O2S/c1-3-22-15-13(16(23)21-17(22)25)11(14(18)19)8-12(20-15)9-5-4-6-10(7-9)24-2/h4-8,14H,3H2,1-2H3,(H,21,23,25).
What are the key properties of 5-(difluoromethyl)-1-ethyl-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
5-(difluoromethyl)-1-ethyl-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 363.39 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-ethyl-7-(3-methoxyphenyl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29091431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).