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

C18H14F4N2O3S — CID 69074521

IUPACethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(Cc3cc(F)cc(C(F)(F)F)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C18H14F4N2O3S/c1-3-27-17(26)14-8(2)13-15(25)23-12(24-16(13)28-14)6-9-4-10(18(20,21)22)7-11(19)5-9/h4-5,7H,3,6H2,1-2H3,(H,23,24,25)
InChIKeyOIKBYAJZWABXTH-UHFFFAOYSA-N
MW414.38 g/mol
LogP4.22
Rot. Bonds4

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

ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 69074521) has the molecular formula C18H14F4N2O3S and a molecular weight of 414.38 g/mol. Its IUPAC name is ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID69074521
Molecular FormulaC18H14F4N2O3S
Molecular Weight414.38 g/mol
Exact Mass414.07
IUPAC Nameethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(Cc3cc(F)cc(C(F)(F)F)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C18H14F4N2O3S/c1-3-27-17(26)14-8(2)13-15(25)23-12(24-16(13)28-14)6-9-4-10(18(20,21)22)7-11(19)5-9/h4-5,7H,3,6H2,1-2H3,(H,23,24,25)
InChIKeyOIKBYAJZWABXTH-UHFFFAOYSA-N
XLogP4.22
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 5-methyl-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 69074958
ethyl 5-methyl-4-oxo-2-(sulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2160992
ethyl 5-methyl-4-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 3419670
ethyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 167768143
ethyl 2-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103936
ethyl 2-[(benzylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46015470
ethyl 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 4268222
ethyl 5-methyl-2-[(4-methylpyridin-1-ium-1-yl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8827175
2-[(3-ethoxycarbonylphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 68664528
2-[(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfonyl]acetic acid
CID 2077652
2-[(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfonyl]acetate
CID 2077651
ethyl 2-[(4-chlorophenoxy)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 14572217

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 69074521) is ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(Cc3cc(F)cc(C(F)(F)F)c3)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is OIKBYAJZWABXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2O3S/c1-3-27-17(26)14-8(2)13-15(25)23-12(24-16(13)28-14)6-9-4-10(18(20,21)22)7-11(19)5-9/h4-5,7H,3,6H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 414.38 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 69074521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).