5-methyl-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylic acid

C13H10F3NO3S — CID 80720825

IUPAC5-methyl-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1Cn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C13H10F3NO3S/c1-7-8(4-10(21-7)12(19)20)5-17-6-9(13(14,15)16)2-3-11(17)18/h2-4,6H,5H2,1H3,(H,19,20)
InChIKeyGIXRCRFGHUIILF-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.98
Rot. Bonds3

About 5-methyl-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylic acid

5-methyl-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylic acid (PubChem CID 80720825) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is 5-methyl-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylic acid
PubChem CID80720825
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Name5-methyl-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1Cn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C13H10F3NO3S/c1-7-8(4-10(21-7)12(19)20)5-17-6-9(13(14,15)16)2-3-11(17)18/h2-4,6H,5H2,1H3,(H,19,20)
InChIKeyGIXRCRFGHUIILF-UHFFFAOYSA-N
XLogP2.98
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thiophene-2-carboxylic acid
CID 80724856
methyl 2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate
CID 4558015
2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetic acid
CID 702585
1-[[2-(aminomethyl)-5-fluorophenyl]methyl]-5-(trifluoromethyl)pyridin-2-one
CID 64764832
4-[(3,5-dioxopiperazin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid
CID 80728234
methyl 4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate
CID 1486027
5-methyl-4-[(2-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 80731236
1-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-5-(trifluoromethyl)pyridin-2-one
CID 7802597
1-[(3-methylquinoxalin-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 51142128
5-methyl-4-[(2-phenylimidazol-1-yl)methyl]thiophene-2-carboxylic acid
CID 80727244
4-[(2-ethylimidazol-1-yl)methyl]-5-methylthiophene-2-carboxylic acid
CID 80730496
1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-5-(trifluoromethyl)pyridin-2-one
CID 63279493

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylic acid (CID 80720825) is 5-methyl-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1Cn1cc(C(F)(F)F)ccc1=O.
What is the InChIKey of 5-methyl-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylic acid?
The InChIKey is GIXRCRFGHUIILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c1-7-8(4-10(21-7)12(19)20)5-17-6-9(13(14,15)16)2-3-11(17)18/h2-4,6H,5H2,1H3,(H,19,20).
What are the key properties of 5-methyl-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylic acid?
5-methyl-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylic acid has a molecular weight of 317.29 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 80720825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).