5-(2-cyclopropylpyrimidin-5-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid

C14H11F3N2O4S — CID 118471846

IUPAC5-(2-cyclopropylpyrimidin-5-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(-c2cnc(C3CC3)nc2)s1
InChIInChI=1S/C12H10N2O2S.C2HF3O2/c15-12(16)10-4-3-9(17-10)8-5-13-11(14-6-8)7-1-2-7;3-2(4,5)1(6)7/h3-7H,1-2H2,(H,15,16);(H,6,7)
InChIKeyBSCMWFABZBMLGA-UHFFFAOYSA-N
MW360.31 g/mol
LogP3.41
Rot. Bonds3

About 5-(2-cyclopropylpyrimidin-5-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid

5-(2-cyclopropylpyrimidin-5-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 118471846) has the molecular formula C14H11F3N2O4S and a molecular weight of 360.31 g/mol. Its IUPAC name is 5-(2-cyclopropylpyrimidin-5-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(2-cyclopropylpyrimidin-5-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID118471846
Molecular FormulaC14H11F3N2O4S
Molecular Weight360.31 g/mol
Exact Mass360.04
IUPAC Name5-(2-cyclopropylpyrimidin-5-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(-c2cnc(C3CC3)nc2)s1
InChIInChI=1S/C12H10N2O2S.C2HF3O2/c15-12(16)10-4-3-9(17-10)8-5-13-11(14-6-8)7-1-2-7;3-2(4,5)1(6)7/h3-7H,1-2H2,(H,15,16);(H,6,7)
InChIKeyBSCMWFABZBMLGA-UHFFFAOYSA-N
XLogP3.41
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopropylpyrimidin-5-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(2-cyclopropylpyrimidin-5-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 118471846) is 5-(2-cyclopropylpyrimidin-5-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(2-cyclopropylpyrimidin-5-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(2-cyclopropylpyrimidin-5-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccc(-c2cnc(C3CC3)nc2)s1.
What is the InChIKey of 5-(2-cyclopropylpyrimidin-5-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BSCMWFABZBMLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S.C2HF3O2/c15-12(16)10-4-3-9(17-10)8-5-13-11(14-6-8)7-1-2-7;3-2(4,5)1(6)7/h3-7H,1-2H2,(H,15,16);(H,6,7).
What are the key properties of 5-(2-cyclopropylpyrimidin-5-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
5-(2-cyclopropylpyrimidin-5-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 360.31 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopropylpyrimidin-5-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118471846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).