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

C17H11F3N2O3S — CID 8602178

IUPAC5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(/C=C/c3cccc(C(F)(F)F)c3)[nH]c(=O)c12
InChIInChI=1S/C17H11F3N2O3S/c1-8-12-14(23)21-11(22-15(12)26-13(8)16(24)25)6-5-9-3-2-4-10(7-9)17(18,19)20/h2-7H,1H3,(H,24,25)(H,21,22,23)/b6-5+
InChIKeyDMDWQIQVKLMIRO-AATRIKPKSA-N
MW380.35 g/mol
LogP4.18
Rot. Bonds3

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

5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 8602178) has the molecular formula C17H11F3N2O3S and a molecular weight of 380.35 g/mol. Its IUPAC name is 5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID8602178
Molecular FormulaC17H11F3N2O3S
Molecular Weight380.35 g/mol
Exact Mass380.04
IUPAC Name5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(/C=C/c3cccc(C(F)(F)F)c3)[nH]c(=O)c12
InChIInChI=1S/C17H11F3N2O3S/c1-8-12-14(23)21-11(22-15(12)26-13(8)16(24)25)6-5-9-3-2-4-10(7-9)17(18,19)20/h2-7H,1H3,(H,24,25)(H,21,22,23)/b6-5+
InChIKeyDMDWQIQVKLMIRO-AATRIKPKSA-N
XLogP4.18
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(E)-2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602148
2-[(E)-2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602147
5-methyl-4-oxo-2-[(E)-2-pyridin-2-ylethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 71304771
2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602139
ethyl 2-[2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 3367628
2-[(E)-2-(4-methoxy-3-propoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602244
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602161
5,6-dimethyl-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 13492244
N,5-dimethyl-4-oxo-2-[3-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 17464782
2-[(E)-2-(4-chlorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602142
ethyl 5-methyl-4-oxo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7912614
methyl 5-methyl-4-oxo-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8586661

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 8602178) is 5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2nc(/C=C/c3cccc(C(F)(F)F)c3)[nH]c(=O)c12.
What is the InChIKey of 5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is DMDWQIQVKLMIRO-AATRIKPKSA-N. The full InChI is InChI=1S/C17H11F3N2O3S/c1-8-12-14(23)21-11(22-15(12)26-13(8)16(24)25)6-5-9-3-2-4-10(7-9)17(18,19)20/h2-7H,1H3,(H,24,25)(H,21,22,23)/b6-5+.
What are the key properties of 5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 380.35 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 8602178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).