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

C18H16N4O6S — CID 135434447

IUPAC5-hydroxy-2-[3-[(2-hydroxy-1-phenylethyl)carbamoylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)NC(CO)c1ccccc1
InChIInChI=1S/C18H16N4O6S/c23-8-11(9-4-2-1-3-5-9)20-18(28)19-10-6-7-29-14(10)15-21-12(17(26)27)13(24)16(25)22-15/h1-7,11,23-24H,8H2,(H,26,27)(H2,19,20,28)(H,21,22,25)
InChIKeyUUBOJSJQCAKFFO-UHFFFAOYSA-N
MW416.42 g/mol
LogP1.76
Rot. Bonds6

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

5-hydroxy-2-[3-[(2-hydroxy-1-phenylethyl)carbamoylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434447) has the molecular formula C18H16N4O6S and a molecular weight of 416.42 g/mol. Its IUPAC name is 5-hydroxy-2-[3-[(2-hydroxy-1-phenylethyl)carbamoylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-2-[3-[(2-hydroxy-1-phenylethyl)carbamoylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID135434447
Molecular FormulaC18H16N4O6S
Molecular Weight416.42 g/mol
Exact Mass416.08
IUPAC Name5-hydroxy-2-[3-[(2-hydroxy-1-phenylethyl)carbamoylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)NC(CO)c1ccccc1
InChIInChI=1S/C18H16N4O6S/c23-8-11(9-4-2-1-3-5-9)20-18(28)19-10-6-7-29-14(10)15-21-12(17(26)27)13(24)16(25)22-15/h1-7,11,23-24H,8H2,(H,26,27)(H2,19,20,28)(H,21,22,25)
InChIKeyUUBOJSJQCAKFFO-UHFFFAOYSA-N
XLogP1.76
TPSA164.64 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.42
LogP ≤ 51.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 5-hydroxy-2-[3-[(2-hydroxy-1-phenylethyl)carbamoylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-hydroxy-6-oxo-2-[3-[(1-phenyl-2-phenylmethoxyethyl)carbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
CID 135434456
5-hydroxy-2-[3-[[2-(2-methylpropylamino)-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434545
2-(3-benzamidothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135427952
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
5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
CID 135434442
5-hydroxy-N-[(1R)-2-hydroxy-1-phenylethyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 135601719
5-hydroxy-6-oxo-2-[3-[[2-(phenylmethoxymethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
CID 135434597
[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]thiophen-3-yl]carbamic acid
CID 136647639
2-[3-(cyclopentyloxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434486
5-hydroxy-6-oxo-2-[4-(1-thiophen-2-ylethylcarbamoylamino)thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
CID 135434683
5-hydroxy-2-[2-(1-naphthalen-1-ylethylcarbamoylamino)phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434228
1-(2-fluorophenyl)-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 103765021

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[3-[(2-hydroxy-1-phenylethyl)carbamoylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-2-[3-[(2-hydroxy-1-phenylethyl)carbamoylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135434447) is 5-hydroxy-2-[3-[(2-hydroxy-1-phenylethyl)carbamoylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-2-[3-[(2-hydroxy-1-phenylethyl)carbamoylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-2-[3-[(2-hydroxy-1-phenylethyl)carbamoylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid is O=C(Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)NC(CO)c1ccccc1.
What is the InChIKey of 5-hydroxy-2-[3-[(2-hydroxy-1-phenylethyl)carbamoylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is UUBOJSJQCAKFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O6S/c23-8-11(9-4-2-1-3-5-9)20-18(28)19-10-6-7-29-14(10)15-21-12(17(26)27)13(24)16(25)22-15/h1-7,11,23-24H,8H2,(H,26,27)(H2,19,20,28)(H,21,22,25).
What are the key properties of 5-hydroxy-2-[3-[(2-hydroxy-1-phenylethyl)carbamoylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
5-hydroxy-2-[3-[(2-hydroxy-1-phenylethyl)carbamoylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 416.42 g/mol, XLogP of 1.76, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[3-[(2-hydroxy-1-phenylethyl)carbamoylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).