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

C17H10F3N2O3S- — CID 8602162

IUPAC5-methyl-4-oxo-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)[O-])sc2nc(/C=C/c3ccc(C(F)(F)F)cc3)[nH]c(=O)c12
InChIInChI=1S/C17H11F3N2O3S/c1-8-12-14(23)21-11(22-15(12)26-13(8)16(24)25)7-4-9-2-5-10(6-3-9)17(18,19)20/h2-7H,1H3,(H,24,25)(H,21,22,23)/p-1/b7-4+
InChIKeyQAGFPNUFFKGYFF-QPJJXVBHSA-M
MW379.34 g/mol
LogP2.85
Rot. Bonds3

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

5-methyl-4-oxo-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 8602162) has the molecular formula C17H10F3N2O3S- and a molecular weight of 379.34 g/mol. Its IUPAC name is 5-methyl-4-oxo-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name5-methyl-4-oxo-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID8602162
Molecular FormulaC17H10F3N2O3S-
Molecular Weight379.34 g/mol
Exact Mass379.04
IUPAC Name5-methyl-4-oxo-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)[O-])sc2nc(/C=C/c3ccc(C(F)(F)F)cc3)[nH]c(=O)c12
InChIInChI=1S/C17H11F3N2O3S/c1-8-12-14(23)21-11(22-15(12)26-13(8)16(24)25)7-4-9-2-5-10(6-3-9)17(18,19)20/h2-7H,1H3,(H,24,25)(H,21,22,23)/p-1/b7-4+
InChIKeyQAGFPNUFFKGYFF-QPJJXVBHSA-M
XLogP2.85
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(E)-2-(3-hydroxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 6236106
2-[(E)-2-(3-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 6217943
2-{[(2,5-dimethylphenyl)sulfanyl]methyl}-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2121598
ethyl 2-[(2,6-difluorobenzoyl)oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2408640
5-methyl-2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8853383
5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 71747650
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,6-difluorobenzoate
CID 2384818
ethyl 5-methyl-4-oxo-2-(phenylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2398123
4-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid
CID 71747651
3-(2-Fluorobenzyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 6620681
methyl 2-(benzoyloxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16389206
Ethyl 5-methyl-4-oxo-3-{[4-(trifluoromethyl)phenyl]methyl}-3H,4H-thieno[2,3-D]pyrimidine-6-carboxylate
CID 4281945

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxo-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 5-methyl-4-oxo-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 8602162) is 5-methyl-4-oxo-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 5-methyl-4-oxo-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 5-methyl-4-oxo-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)[O-])sc2nc(/C=C/c3ccc(C(F)(F)F)cc3)[nH]c(=O)c12.
What is the InChIKey of 5-methyl-4-oxo-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is QAGFPNUFFKGYFF-QPJJXVBHSA-M. The full InChI is InChI=1S/C17H11F3N2O3S/c1-8-12-14(23)21-11(22-15(12)26-13(8)16(24)25)7-4-9-2-5-10(6-3-9)17(18,19)20/h2-7H,1H3,(H,24,25)(H,21,22,23)/p-1/b7-4+.
What are the key properties of 5-methyl-4-oxo-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
5-methyl-4-oxo-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 379.34 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxo-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 8602162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).