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

C17H11F3N2O4S — CID 71604407

IUPAC5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(/C=C/c3cccc(OC(F)(F)F)c3)[nH]c(=O)c12
InChIInChI=1S/C17H11F3N2O4S/c1-8-12-14(23)21-11(22-15(12)27-13(8)16(24)25)6-5-9-3-2-4-10(7-9)26-17(18,19)20/h2-7H,1H3,(H,24,25)(H,21,22,23)/b6-5+
InChIKeySXBFEDGTOMPZAV-AATRIKPKSA-N
MW396.35 g/mol
LogP4.06
Rot. Bonds4

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

5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 71604407) has the molecular formula C17H11F3N2O4S and a molecular weight of 396.35 g/mol. Its IUPAC name is 5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID71604407
Molecular FormulaC17H11F3N2O4S
Molecular Weight396.35 g/mol
Exact Mass396.04
IUPAC Name5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(/C=C/c3cccc(OC(F)(F)F)c3)[nH]c(=O)c12
InChIInChI=1S/C17H11F3N2O4S/c1-8-12-14(23)21-11(22-15(12)27-13(8)16(24)25)6-5-9-3-2-4-10(7-9)26-17(18,19)20/h2-7H,1H3,(H,24,25)(H,21,22,23)/b6-5+
InChIKeySXBFEDGTOMPZAV-AATRIKPKSA-N
XLogP4.06
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 71604407) is 5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2nc(/C=C/c3cccc(OC(F)(F)F)c3)[nH]c(=O)c12.
What is the InChIKey of 5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is SXBFEDGTOMPZAV-AATRIKPKSA-N. The full InChI is InChI=1S/C17H11F3N2O4S/c1-8-12-14(23)21-11(22-15(12)27-13(8)16(24)25)6-5-9-3-2-4-10(7-9)26-17(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-(trifluoromethoxy)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 396.35 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxo-2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 71604407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).