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

C16H14N4O5S2 — CID 135434683

IUPAC5-hydroxy-6-oxo-2-[4-(1-thiophen-2-ylethylcarbamoylamino)thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
SMILESCC(NC(=O)Nc1cscc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)c1cccs1
InChIInChI=1S/C16H14N4O5S2/c1-7(10-3-2-4-27-10)17-16(25)18-9-6-26-5-8(9)13-19-11(15(23)24)12(21)14(22)20-13/h2-7,21H,1H3,(H,23,24)(H2,17,18,25)(H,19,20,22)
InChIKeyYEVKJUTXTGYFMU-UHFFFAOYSA-N
MW406.45 g/mol
LogP2.85
Rot. Bonds5

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

5-hydroxy-6-oxo-2-[4-(1-thiophen-2-ylethylcarbamoylamino)thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434683) has the molecular formula C16H14N4O5S2 and a molecular weight of 406.45 g/mol. Its IUPAC name is 5-hydroxy-6-oxo-2-[4-(1-thiophen-2-ylethylcarbamoylamino)thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-6-oxo-2-[4-(1-thiophen-2-ylethylcarbamoylamino)thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
PubChem CID135434683
Molecular FormulaC16H14N4O5S2
Molecular Weight406.45 g/mol
Exact Mass406.04
IUPAC Name5-hydroxy-6-oxo-2-[4-(1-thiophen-2-ylethylcarbamoylamino)thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
SMILESCC(NC(=O)Nc1cscc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)c1cccs1
InChIInChI=1S/C16H14N4O5S2/c1-7(10-3-2-4-27-10)17-16(25)18-9-6-26-5-8(9)13-19-11(15(23)24)12(21)14(22)20-13/h2-7,21H,1H3,(H,23,24)(H2,17,18,25)(H,19,20,22)
InChIKeyYEVKJUTXTGYFMU-UHFFFAOYSA-N
XLogP2.85
TPSA144.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

5-hydroxy-2-[2-(1-naphthalen-1-ylethylcarbamoylamino)phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434228
5-hydroxy-2-[4-(naphthalen-1-ylsulfonylcarbamoylamino)thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434719
1-phenyl-3-[(1R)-1-thiophen-2-ylethyl]urea
CID 1158599
1-phenyl-3-[(1S)-1-thiophen-2-ylethyl]urea
CID 1158597
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-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid;methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate
CID 159744997
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-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434510
2-(3-benzamidothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135427952
2-[[(1R)-1-thiophen-2-ylethyl]carbamoylamino]thiophene-3-carboxylic acid
CID 81409009
2-[(1-thiophen-2-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381318
5-hydroxy-6-oxo-2-[3-[[2-(phenylmethoxymethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
CID 135434597

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-oxo-2-[4-(1-thiophen-2-ylethylcarbamoylamino)thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-6-oxo-2-[4-(1-thiophen-2-ylethylcarbamoylamino)thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid (CID 135434683) is 5-hydroxy-6-oxo-2-[4-(1-thiophen-2-ylethylcarbamoylamino)thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-6-oxo-2-[4-(1-thiophen-2-ylethylcarbamoylamino)thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-6-oxo-2-[4-(1-thiophen-2-ylethylcarbamoylamino)thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid is CC(NC(=O)Nc1cscc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)c1cccs1.
What is the InChIKey of 5-hydroxy-6-oxo-2-[4-(1-thiophen-2-ylethylcarbamoylamino)thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid?
The InChIKey is YEVKJUTXTGYFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O5S2/c1-7(10-3-2-4-27-10)17-16(25)18-9-6-26-5-8(9)13-19-11(15(23)24)12(21)14(22)20-13/h2-7,21H,1H3,(H,23,24)(H2,17,18,25)(H,19,20,22).
What are the key properties of 5-hydroxy-6-oxo-2-[4-(1-thiophen-2-ylethylcarbamoylamino)thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid?
5-hydroxy-6-oxo-2-[4-(1-thiophen-2-ylethylcarbamoylamino)thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid has a molecular weight of 406.45 g/mol, XLogP of 2.85, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-oxo-2-[4-(1-thiophen-2-ylethylcarbamoylamino)thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).