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

C17H13N3O6S — CID 135434692

IUPAC5-hydroxy-2-[4-[(2-hydroxy-2-phenylacetyl)amino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(-c2cscc2NC(=O)C(O)c2ccccc2)[nH]c(=O)c1O
InChIInChI=1S/C17H13N3O6S/c21-12(8-4-2-1-3-5-8)15(23)18-10-7-27-6-9(10)14-19-11(17(25)26)13(22)16(24)20-14/h1-7,12,21-22H,(H,18,23)(H,25,26)(H,19,20,24)
InChIKeyQZQMYTRYTCSZFT-UHFFFAOYSA-N
MW387.37 g/mol
LogP1.57
Rot. Bonds5

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

5-hydroxy-2-[4-[(2-hydroxy-2-phenylacetyl)amino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434692) has the molecular formula C17H13N3O6S and a molecular weight of 387.37 g/mol. Its IUPAC name is 5-hydroxy-2-[4-[(2-hydroxy-2-phenylacetyl)amino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-2-[4-[(2-hydroxy-2-phenylacetyl)amino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID135434692
Molecular FormulaC17H13N3O6S
Molecular Weight387.37 g/mol
Exact Mass387.05
IUPAC Name5-hydroxy-2-[4-[(2-hydroxy-2-phenylacetyl)amino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(-c2cscc2NC(=O)C(O)c2ccccc2)[nH]c(=O)c1O
InChIInChI=1S/C17H13N3O6S/c21-12(8-4-2-1-3-5-8)15(23)18-10-7-27-6-9(10)14-19-11(17(25)26)13(22)16(24)20-14/h1-7,12,21-22H,(H,18,23)(H,25,26)(H,19,20,24)
InChIKeyQZQMYTRYTCSZFT-UHFFFAOYSA-N
XLogP1.57
TPSA152.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[4-[(2-hydroxy-2-phenylacetyl)amino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-2-[4-[(2-hydroxy-2-phenylacetyl)amino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135434692) is 5-hydroxy-2-[4-[(2-hydroxy-2-phenylacetyl)amino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-2-[4-[(2-hydroxy-2-phenylacetyl)amino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-2-[4-[(2-hydroxy-2-phenylacetyl)amino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid is O=C(O)c1nc(-c2cscc2NC(=O)C(O)c2ccccc2)[nH]c(=O)c1O.
What is the InChIKey of 5-hydroxy-2-[4-[(2-hydroxy-2-phenylacetyl)amino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is QZQMYTRYTCSZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O6S/c21-12(8-4-2-1-3-5-8)15(23)18-10-7-27-6-9(10)14-19-11(17(25)26)13(22)16(24)20-14/h1-7,12,21-22H,(H,18,23)(H,25,26)(H,19,20,24).
What are the key properties of 5-hydroxy-2-[4-[(2-hydroxy-2-phenylacetyl)amino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
5-hydroxy-2-[4-[(2-hydroxy-2-phenylacetyl)amino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 387.37 g/mol, XLogP of 1.57, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[4-[(2-hydroxy-2-phenylacetyl)amino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).