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

C25H22N4O6S — CID 135434456

IUPAC5-hydroxy-6-oxo-2-[3-[(1-phenyl-2-phenylmethoxyethyl)carbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)NC(COCc1ccccc1)c1ccccc1
InChIInChI=1S/C25H22N4O6S/c30-20-19(24(32)33)28-22(29-23(20)31)21-17(11-12-36-21)26-25(34)27-18(16-9-5-2-6-10-16)14-35-13-15-7-3-1-4-8-15/h1-12,18,30H,13-14H2,(H,32,33)(H2,26,27,34)(H,28,29,31)
InChIKeyAPKRONDKCMFDPP-UHFFFAOYSA-N
MW506.54 g/mol
LogP3.98
Rot. Bonds9

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

5-hydroxy-6-oxo-2-[3-[(1-phenyl-2-phenylmethoxyethyl)carbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434456) has the molecular formula C25H22N4O6S and a molecular weight of 506.54 g/mol. Its IUPAC name is 5-hydroxy-6-oxo-2-[3-[(1-phenyl-2-phenylmethoxyethyl)carbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-6-oxo-2-[3-[(1-phenyl-2-phenylmethoxyethyl)carbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
PubChem CID135434456
Molecular FormulaC25H22N4O6S
Molecular Weight506.54 g/mol
Exact Mass506.13
IUPAC Name5-hydroxy-6-oxo-2-[3-[(1-phenyl-2-phenylmethoxyethyl)carbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)NC(COCc1ccccc1)c1ccccc1
InChIInChI=1S/C25H22N4O6S/c30-20-19(24(32)33)28-22(29-23(20)31)21-17(11-12-36-21)26-25(34)27-18(16-9-5-2-6-10-16)14-35-13-15-7-3-1-4-8-15/h1-12,18,30H,13-14H2,(H,32,33)(H2,26,27,34)(H,28,29,31)
InChIKeyAPKRONDKCMFDPP-UHFFFAOYSA-N
XLogP3.98
TPSA153.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 53.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

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-[[2-(phenylmethoxymethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
CID 135434597
2-[3-(benzylcarbamoylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434428
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
[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]thiophen-3-yl]carbamic acid
CID 136647639
5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
CID 135434442
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-[4-[(2-hydroxy-2-phenylacetyl)amino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434692
5-hydroxy-N-[(1R)-2-hydroxy-1-phenylethyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 135601719

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-oxo-2-[3-[(1-phenyl-2-phenylmethoxyethyl)carbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-6-oxo-2-[3-[(1-phenyl-2-phenylmethoxyethyl)carbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid (CID 135434456) is 5-hydroxy-6-oxo-2-[3-[(1-phenyl-2-phenylmethoxyethyl)carbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-6-oxo-2-[3-[(1-phenyl-2-phenylmethoxyethyl)carbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-6-oxo-2-[3-[(1-phenyl-2-phenylmethoxyethyl)carbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid is O=C(Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)NC(COCc1ccccc1)c1ccccc1.
What is the InChIKey of 5-hydroxy-6-oxo-2-[3-[(1-phenyl-2-phenylmethoxyethyl)carbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
The InChIKey is APKRONDKCMFDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O6S/c30-20-19(24(32)33)28-22(29-23(20)31)21-17(11-12-36-21)26-25(34)27-18(16-9-5-2-6-10-16)14-35-13-15-7-3-1-4-8-15/h1-12,18,30H,13-14H2,(H,32,33)(H2,26,27,34)(H,28,29,31).
What are the key properties of 5-hydroxy-6-oxo-2-[3-[(1-phenyl-2-phenylmethoxyethyl)carbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
5-hydroxy-6-oxo-2-[3-[(1-phenyl-2-phenylmethoxyethyl)carbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid has a molecular weight of 506.54 g/mol, XLogP of 3.98, 9 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-[3-[(1-phenyl-2-phenylmethoxyethyl)carbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).