methyl 2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetate

C15H10F3N3O3S2 — CID 135527311

IUPACmethyl 2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1
InChIInChI=1S/C15H10F3N3O3S2/c1-24-10(22)6-26-14-20-12-11(13(23)21-14)7(15(16,17)18)5-8(19-12)9-3-2-4-25-9/h2-5H,6H2,1H3,(H,19,20,21,23)
InChIKeyDMGBJWQAFZMZSB-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.33
Rot. Bonds4

About methyl 2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetate

methyl 2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 135527311) has the molecular formula C15H10F3N3O3S2 and a molecular weight of 401.39 g/mol. Its IUPAC name is methyl 2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
PubChem CID135527311
Molecular FormulaC15H10F3N3O3S2
Molecular Weight401.39 g/mol
Exact Mass401.01
IUPAC Namemethyl 2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1
InChIInChI=1S/C15H10F3N3O3S2/c1-24-10(22)6-26-14-20-12-11(13(23)21-14)7(15(16,17)18)5-8(19-12)9-3-2-4-25-9/h2-5H,6H2,1H3,(H,19,20,21,23)
InChIKeyDMGBJWQAFZMZSB-UHFFFAOYSA-N
XLogP3.33
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

4-methyl-7-thiophen-2-yl-5-(trifluoromethyl)-1H-1,8-naphthyridin-2-one
CID 8006551
1-benzyl-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 2345122
1-[(2R)-butan-2-yl]-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090549
methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanoate
CID 134201947
ethyl 2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 19497203
methyl 2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylacetate
CID 3804988
methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7575485
1-cyclopentyl-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29096113
6-hydroxy-11-thiophen-2-yl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 54679258
methyl 1-ethyl-4-oxo-2-sulfanylidene-7-thiophen-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate
CID 44823703
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 16564036
methyl 2-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)acetate
CID 116895161

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetate (CID 135527311) is methyl 2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetate is COC(=O)CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1.
What is the InChIKey of methyl 2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetate?
The InChIKey is DMGBJWQAFZMZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O3S2/c1-24-10(22)6-26-14-20-12-11(13(23)21-14)7(15(16,17)18)5-8(19-12)9-3-2-4-25-9/h2-5H,6H2,1H3,(H,19,20,21,23).
What are the key properties of methyl 2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetate?
methyl 2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 401.39 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-oxo-7-thiophen-2-yl-5-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 135527311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).