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

C19H15F3N2O3S — CID 7912614

IUPACethyl 5-methyl-4-oxo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(/C=C/c3ccccc3C(F)(F)F)[nH]c(=O)c2c1C
InChIInChI=1S/C19H15F3N2O3S/c1-3-27-18(26)15-10(2)14-16(25)23-13(24-17(14)28-15)9-8-11-6-4-5-7-12(11)19(20,21)22/h4-9H,3H2,1-2H3,(H,23,24,25)/b9-8+
InChIKeyPFNWSBVBTHAFQL-CMDGGOBGSA-N
MW408.40 g/mol
LogP4.66
Rot. Bonds4

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

ethyl 5-methyl-4-oxo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 7912614) has the molecular formula C19H15F3N2O3S and a molecular weight of 408.40 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID7912614
Molecular FormulaC19H15F3N2O3S
Molecular Weight408.40 g/mol
Exact Mass408.08
IUPAC Nameethyl 5-methyl-4-oxo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(/C=C/c3ccccc3C(F)(F)F)[nH]c(=O)c2c1C
InChIInChI=1S/C19H15F3N2O3S/c1-3-27-18(26)15-10(2)14-16(25)23-13(24-17(14)28-15)9-8-11-6-4-5-7-12(11)19(20,21)22/h4-9H,3H2,1-2H3,(H,23,24,25)/b9-8+
InChIKeyPFNWSBVBTHAFQL-CMDGGOBGSA-N
XLogP4.66
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-methyl-4-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 3419670
methyl 5-methyl-2-[(E)-2-naphthalen-1-ylethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8586649
ethyl 2-[2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 3367628
ethyl 5-methyl-4-oxo-2-[2-(4-propoxyphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 3953444
ethyl 2-[(Z)-1-chloro-2-(2-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 18226997
ethyl 2-[2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 4236439
ethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate
CID 92964541
ethyl 2-benzhydryl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868679
ethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103943
ethyl 2-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103936
5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602178
ethyl 2-[(Z)-4-chloro-1-(2-chlorophenyl)but-1-en-2-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 6254956

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 7912614) is ethyl 5-methyl-4-oxo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(/C=C/c3ccccc3C(F)(F)F)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-oxo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is PFNWSBVBTHAFQL-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H15F3N2O3S/c1-3-27-18(26)15-10(2)14-16(25)23-13(24-17(14)28-15)9-8-11-6-4-5-7-12(11)19(20,21)22/h4-9H,3H2,1-2H3,(H,23,24,25)/b9-8+.
What are the key properties of ethyl 5-methyl-4-oxo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-oxo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 408.40 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 7912614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).