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

C25H22N4O6S — CID 135434597

IUPAC5-hydroxy-6-oxo-2-[3-[[2-(phenylmethoxymethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(NCc1ccccc1COCc1ccccc1)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1
InChIInChI=1S/C25H22N4O6S/c30-20-19(24(32)33)28-22(29-23(20)31)21-18(10-11-36-21)27-25(34)26-12-16-8-4-5-9-17(16)14-35-13-15-6-2-1-3-7-15/h1-11,30H,12-14H2,(H,32,33)(H2,26,27,34)(H,28,29,31)
InChIKeyUAJQYFJGWSBAGJ-UHFFFAOYSA-N
MW506.54 g/mol
LogP3.94
Rot. Bonds9

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

5-hydroxy-6-oxo-2-[3-[[2-(phenylmethoxymethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434597) has the molecular formula C25H22N4O6S and a molecular weight of 506.54 g/mol. Its IUPAC name is 5-hydroxy-6-oxo-2-[3-[[2-(phenylmethoxymethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-6-oxo-2-[3-[[2-(phenylmethoxymethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
PubChem CID135434597
Molecular FormulaC25H22N4O6S
Molecular Weight506.54 g/mol
Exact Mass506.13
IUPAC Name5-hydroxy-6-oxo-2-[3-[[2-(phenylmethoxymethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(NCc1ccccc1COCc1ccccc1)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1
InChIInChI=1S/C25H22N4O6S/c30-20-19(24(32)33)28-22(29-23(20)31)21-18(10-11-36-21)27-25(34)26-12-16-8-4-5-9-17(16)14-35-13-15-6-2-1-3-7-15/h1-11,30H,12-14H2,(H,32,33)(H2,26,27,34)(H,28,29,31)
InChIKeyUAJQYFJGWSBAGJ-UHFFFAOYSA-N
XLogP3.94
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 ≤ 53.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(benzylcarbamoylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434428
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-[3-[(1-phenyl-2-phenylmethoxyethyl)carbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
CID 135434456
[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]thiophen-3-yl]carbamic acid
CID 136647639
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
5-hydroxy-2-[3-[[2-(2-methylpropylamino)-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434545
2-[3-(cyclopentyloxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434486
5-hydroxy-6-oxo-2-[2-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
CID 135434189
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
2-[3-[(2-chlorophenyl)methylcarbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434290
5-hydroxy-2-[4-(imidazo[1,2-a]pyridin-2-ylmethylcarbamoylamino)thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434666

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-oxo-2-[3-[[2-(phenylmethoxymethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-6-oxo-2-[3-[[2-(phenylmethoxymethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid (CID 135434597) is 5-hydroxy-6-oxo-2-[3-[[2-(phenylmethoxymethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-6-oxo-2-[3-[[2-(phenylmethoxymethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-6-oxo-2-[3-[[2-(phenylmethoxymethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid is O=C(NCc1ccccc1COCc1ccccc1)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1.
What is the InChIKey of 5-hydroxy-6-oxo-2-[3-[[2-(phenylmethoxymethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
The InChIKey is UAJQYFJGWSBAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O6S/c30-20-19(24(32)33)28-22(29-23(20)31)21-18(10-11-36-21)27-25(34)26-12-16-8-4-5-9-17(16)14-35-13-15-6-2-1-3-7-15/h1-11,30H,12-14H2,(H,32,33)(H2,26,27,34)(H,28,29,31).
What are the key properties of 5-hydroxy-6-oxo-2-[3-[[2-(phenylmethoxymethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid?
5-hydroxy-6-oxo-2-[3-[[2-(phenylmethoxymethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid has a molecular weight of 506.54 g/mol, XLogP of 3.94, 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-[[2-(phenylmethoxymethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).