ethyl 5-methyl-4-oxo-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate

C20H15F3N4O4S — CID 32832167

IUPACethyl 5-methyl-4-oxo-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(Cc3nc(-c4ccc(C(F)(F)F)cc4)no3)c(=O)c2c1C
InChIInChI=1S/C20H15F3N4O4S/c1-3-30-19(29)15-10(2)14-17(32-15)24-9-27(18(14)28)8-13-25-16(26-31-13)11-4-6-12(7-5-11)20(21,22)23/h4-7,9H,3,8H2,1-2H3
InChIKeyVHHWQHQJHJGGFR-UHFFFAOYSA-N
MW464.43 g/mol
LogP4.06
Rot. Bonds5

About ethyl 5-methyl-4-oxo-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-oxo-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 32832167) has the molecular formula C20H15F3N4O4S and a molecular weight of 464.43 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxo-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID32832167
Molecular FormulaC20H15F3N4O4S
Molecular Weight464.43 g/mol
Exact Mass464.08
IUPAC Nameethyl 5-methyl-4-oxo-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(Cc3nc(-c4ccc(C(F)(F)F)cc4)no3)c(=O)c2c1C
InChIInChI=1S/C20H15F3N4O4S/c1-3-30-19(29)15-10(2)14-17(32-15)24-9-27(18(14)28)8-13-25-16(26-31-13)11-4-6-12(7-5-11)20(21,22)23/h4-7,9H,3,8H2,1-2H3
InChIKeyVHHWQHQJHJGGFR-UHFFFAOYSA-N
XLogP4.06
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 5-methyl-4-oxo-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 5-methyl-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 4281945
ethyl 3-[(2-ethoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 8535172
ethyl 3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1178924
ethyl 3-[(2-bromo-4-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 134011607
ethyl 3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 38924545
6-ethyl-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 18203193
ethyl 3-[(5-chlorothiadiazol-4-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 55411800
ethyl 5-methyl-4-oxo-3-[2-(4-propoxyphenoxy)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 8535164
ethyl 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 60515854
ethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1188995
ethyl 3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1167133
ethyl 5-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carboxylate
CID 139532664

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxo-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxo-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 32832167) is ethyl 5-methyl-4-oxo-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxo-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxo-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncn(Cc3nc(-c4ccc(C(F)(F)F)cc4)no3)c(=O)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-oxo-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VHHWQHQJHJGGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O4S/c1-3-30-19(29)15-10(2)14-17(32-15)24-9-27(18(14)28)8-13-25-16(26-31-13)11-4-6-12(7-5-11)20(21,22)23/h4-7,9H,3,8H2,1-2H3.
What are the key properties of ethyl 5-methyl-4-oxo-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-oxo-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 464.43 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxo-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 32832167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).