1-benzyl-5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid

C16H11N3O6S — CID 54717321

IUPAC1-benzyl-5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(-c2sccc2[N+](=O)[O-])n(Cc2ccccc2)c(=O)c1O
InChIInChI=1S/C16H11N3O6S/c20-12-11(16(22)23)17-14(13-10(19(24)25)6-7-26-13)18(15(12)21)8-9-4-2-1-3-5-9/h1-7,20H,8H2,(H,22,23)
InChIKeyJKAIXMFBXMLCIJ-UHFFFAOYSA-N
MW373.35 g/mol
LogP2.33
Rot. Bonds5

About 1-benzyl-5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid

1-benzyl-5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid (PubChem CID 54717321) has the molecular formula C16H11N3O6S and a molecular weight of 373.35 g/mol. Its IUPAC name is 1-benzyl-5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid
PubChem CID54717321
Molecular FormulaC16H11N3O6S
Molecular Weight373.35 g/mol
Exact Mass373.04
IUPAC Name1-benzyl-5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(-c2sccc2[N+](=O)[O-])n(Cc2ccccc2)c(=O)c1O
InChIInChI=1S/C16H11N3O6S/c20-12-11(16(22)23)17-14(13-10(19(24)25)6-7-26-13)18(15(12)21)8-9-4-2-1-3-5-9/h1-7,20H,8H2,(H,22,23)
InChIKeyJKAIXMFBXMLCIJ-UHFFFAOYSA-N
XLogP2.33
TPSA135.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid?
The IUPAC name of 1-benzyl-5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid (CID 54717321) is 1-benzyl-5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid?
The canonical SMILES for 1-benzyl-5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid is O=C(O)c1nc(-c2sccc2[N+](=O)[O-])n(Cc2ccccc2)c(=O)c1O.
What is the InChIKey of 1-benzyl-5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid?
The InChIKey is JKAIXMFBXMLCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O6S/c20-12-11(16(22)23)17-14(13-10(19(24)25)6-7-26-13)18(15(12)21)8-9-4-2-1-3-5-9/h1-7,20H,8H2,(H,22,23).
What are the key properties of 1-benzyl-5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid?
1-benzyl-5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid has a molecular weight of 373.35 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-hydroxy-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylic acid is sourced from PubChem (CID 54717321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).