5-hydroxy-6-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methoxycarbonylamino]thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid

C18H12F3N3O6S — CID 135434676

IUPAC5-hydroxy-6-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methoxycarbonylamino]thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1cscc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)OCc1ccccc1C(F)(F)F
InChIInChI=1S/C18H12F3N3O6S/c19-18(20,21)10-4-2-1-3-8(10)5-30-17(29)22-11-7-31-6-9(11)14-23-12(16(27)28)13(25)15(26)24-14/h1-4,6-7,25H,5H2,(H,22,29)(H,27,28)(H,23,24,26)
InChIKeyGEFFGTKSSCOHPU-UHFFFAOYSA-N
MW455.37 g/mol
LogP3.67
Rot. Bonds5

About 5-hydroxy-6-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methoxycarbonylamino]thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid

5-hydroxy-6-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methoxycarbonylamino]thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434676) has the molecular formula C18H12F3N3O6S and a molecular weight of 455.37 g/mol. Its IUPAC name is 5-hydroxy-6-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methoxycarbonylamino]thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-6-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methoxycarbonylamino]thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
PubChem CID135434676
Molecular FormulaC18H12F3N3O6S
Molecular Weight455.37 g/mol
Exact Mass455.04
IUPAC Name5-hydroxy-6-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methoxycarbonylamino]thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1cscc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)OCc1ccccc1C(F)(F)F
InChIInChI=1S/C18H12F3N3O6S/c19-18(20,21)10-4-2-1-3-8(10)5-30-17(29)22-11-7-31-6-9(11)14-23-12(16(27)28)13(25)15(26)24-14/h1-4,6-7,25H,5H2,(H,22,29)(H,27,28)(H,23,24,26)
InChIKeyGEFFGTKSSCOHPU-UHFFFAOYSA-N
XLogP3.67
TPSA141.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.37
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-hydroxy-6-oxo-2-[2-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
CID 135434189
5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
CID 135434442
5-hydroxy-6-oxo-2-[4-(1-thiophen-2-ylethylcarbamoylamino)thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
CID 135434683
5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
CID 135434346
2-[3-(benzylcarbamoylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434428
2-(3-benzamidothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135427952
methyl 2-[4-[(2-chlorophenyl)sulfonylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 135434757
2-[3-(cyclopentyloxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434486
5-hydroxy-2-[2-(1-naphthalen-1-ylethylcarbamoylamino)phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434228
5-hydroxy-2-[3-[[2-(2-methylpropylamino)-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434545
5-hydroxy-2-[3-[(2-hydroxy-1-phenylethyl)carbamoylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434447
5-hydroxy-6-oxo-2-[3-[(1-phenyl-2-phenylmethoxyethyl)carbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
CID 135434456

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methoxycarbonylamino]thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-6-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methoxycarbonylamino]thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid (CID 135434676) is 5-hydroxy-6-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methoxycarbonylamino]thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-6-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methoxycarbonylamino]thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-6-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methoxycarbonylamino]thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid is O=C(Nc1cscc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)OCc1ccccc1C(F)(F)F.
What is the InChIKey of 5-hydroxy-6-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methoxycarbonylamino]thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid?
The InChIKey is GEFFGTKSSCOHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O6S/c19-18(20,21)10-4-2-1-3-8(10)5-30-17(29)22-11-7-31-6-9(11)14-23-12(16(27)28)13(25)15(26)24-14/h1-4,6-7,25H,5H2,(H,22,29)(H,27,28)(H,23,24,26).
What are the key properties of 5-hydroxy-6-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methoxycarbonylamino]thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid?
5-hydroxy-6-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methoxycarbonylamino]thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid has a molecular weight of 455.37 g/mol, XLogP of 3.67, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methoxycarbonylamino]thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).