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

C17H11F3N2O3S — CID 8602163

IUPAC5-methyl-4-oxo-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
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)/b7-4+
InChIKeyQAGFPNUFFKGYFF-QPJJXVBHSA-N
MW380.35 g/mol
LogP4.18
Rot. Bonds3

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

5-methyl-4-oxo-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 8602163) 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-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-oxo-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID8602163
Molecular FormulaC17H11F3N2O3S
Molecular Weight380.35 g/mol
Exact Mass380.04
IUPAC Name5-methyl-4-oxo-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
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)/b7-4+
InChIKeyQAGFPNUFFKGYFF-QPJJXVBHSA-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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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-carboxylic acid?
The IUPAC name of 5-methyl-4-oxo-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 8602163) is 5-methyl-4-oxo-2-[(E)-2-[4-(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-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-4-oxo-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid 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-carboxylic acid?
The InChIKey is QAGFPNUFFKGYFF-QPJJXVBHSA-N. 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)/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-carboxylic acid?
5-methyl-4-oxo-2-[(E)-2-[4-(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-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 8602163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).