2-(3-acetamidothiophen-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid

C12H11N3O5S — CID 68882947

IUPAC2-(3-acetamidothiophen-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
SMILESCC(=O)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)n1C
InChIInChI=1S/C12H11N3O5S/c1-5(16)13-6-3-4-21-9(6)10-14-7(12(19)20)8(17)11(18)15(10)2/h3-4,17H,1-2H3,(H,13,16)(H,19,20)
InChIKeyOVKXLOYIIXNQOV-UHFFFAOYSA-N
MW309.30 g/mol
LogP0.87
Rot. Bonds3

About 2-(3-acetamidothiophen-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid

2-(3-acetamidothiophen-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid (PubChem CID 68882947) has the molecular formula C12H11N3O5S and a molecular weight of 309.30 g/mol. Its IUPAC name is 2-(3-acetamidothiophen-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-acetamidothiophen-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
PubChem CID68882947
Molecular FormulaC12H11N3O5S
Molecular Weight309.30 g/mol
Exact Mass309.04
IUPAC Name2-(3-acetamidothiophen-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
SMILESCC(=O)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)n1C
InChIInChI=1S/C12H11N3O5S/c1-5(16)13-6-3-4-21-9(6)10-14-7(12(19)20)8(17)11(18)15(10)2/h3-4,17H,1-2H3,(H,13,16)(H,19,20)
InChIKeyOVKXLOYIIXNQOV-UHFFFAOYSA-N
XLogP0.87
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

CID 54727893
CID 54727893
CID 135433415
CID 135433415
CID 135434428
CID 135434428
CID 135434464
CID 135434464
CID 135465482
CID 135465482
CID 54717319
CID 54717319
CID 135434542
CID 135434542
CID 54713243
CID 54713243
CID 135434617
CID 135434617
CID 135434622
CID 135434622
CID 135434415
CID 135434415
CID 135434429
CID 135434429

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamidothiophen-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid?
The IUPAC name of 2-(3-acetamidothiophen-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid (CID 68882947) is 2-(3-acetamidothiophen-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-acetamidothiophen-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(3-acetamidothiophen-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid is CC(=O)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)n1C.
What is the InChIKey of 2-(3-acetamidothiophen-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid?
The InChIKey is OVKXLOYIIXNQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5S/c1-5(16)13-6-3-4-21-9(6)10-14-7(12(19)20)8(17)11(18)15(10)2/h3-4,17H,1-2H3,(H,13,16)(H,19,20).
What are the key properties of 2-(3-acetamidothiophen-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid?
2-(3-acetamidothiophen-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid has a molecular weight of 309.30 g/mol, XLogP of 0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamidothiophen-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid is sourced from PubChem (CID 68882947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).