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

C18H13F3N4O5S — CID 135434442

IUPAC5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(NCc1ccccc1C(F)(F)F)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1
InChIInChI=1S/C18H13F3N4O5S/c19-18(20,21)9-4-2-1-3-8(9)7-22-17(30)23-10-5-6-31-13(10)14-24-11(16(28)29)12(26)15(27)25-14/h1-6,26H,7H2,(H,28,29)(H2,22,23,30)(H,24,25,27)
InChIKeyLFXSTDLQMCBTQO-UHFFFAOYSA-N
MW454.39 g/mol
LogP3.24
Rot. Bonds5

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

5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434442) has the molecular formula C18H13F3N4O5S and a molecular weight of 454.39 g/mol. Its IUPAC name is 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
PubChem CID135434442
Molecular FormulaC18H13F3N4O5S
Molecular Weight454.39 g/mol
Exact Mass454.06
IUPAC Name5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(NCc1ccccc1C(F)(F)F)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1
InChIInChI=1S/C18H13F3N4O5S/c19-18(20,21)9-4-2-1-3-8(9)7-22-17(30)23-10-5-6-31-13(10)14-24-11(16(28)29)12(26)15(27)25-14/h1-6,26H,7H2,(H,28,29)(H2,22,23,30)(H,24,25,27)
InChIKeyLFXSTDLQMCBTQO-UHFFFAOYSA-N
XLogP3.24
TPSA144.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 53.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

5-hydroxy-6-oxo-2-[2-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
CID 135434189
2-[3-(benzylcarbamoylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434428
5-hydroxy-6-oxo-2-[3-[[2-(phenylmethoxymethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
CID 135434597
2-(3-benzamidothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135427952
5-hydroxy-2-[3-[(2-hydroxy-1-phenylethyl)carbamoylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434447
[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]thiophen-3-yl]carbamic acid
CID 136647639
5-hydroxy-6-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methoxycarbonylamino]thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
CID 135434676
5-hydroxy-2-[3-[[2-(2-methylpropylamino)-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434545
5-hydroxy-6-oxo-2-[3-(piperidine-1-carbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
CID 135434562
2-[3-(cyclopentyloxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434486
5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
CID 135434346
5-hydroxy-2-[3-[[2-(3-methyl-1-benzothiophen-2-yl)acetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434436

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid (CID 135434442) is 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid is O=C(NCc1ccccc1C(F)(F)F)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1.
What is the InChIKey of 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
The InChIKey is LFXSTDLQMCBTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O5S/c19-18(20,21)9-4-2-1-3-8(9)7-22-17(30)23-10-5-6-31-13(10)14-24-11(16(28)29)12(26)15(27)25-14/h1-6,26H,7H2,(H,28,29)(H2,22,23,30)(H,24,25,27).
What are the key properties of 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid has a molecular weight of 454.39 g/mol, XLogP of 3.24, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).