5-methyl-4-[(2-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid

C11H10N2O3S — CID 80731236

IUPAC5-methyl-4-[(2-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1Cn1cccnc1=O
InChIInChI=1S/C11H10N2O3S/c1-7-8(5-9(17-7)10(14)15)6-13-4-2-3-12-11(13)16/h2-5H,6H2,1H3,(H,14,15)
InChIKeyRSLAIUIJXFFSQH-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.36
Rot. Bonds3

About 5-methyl-4-[(2-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid

5-methyl-4-[(2-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 80731236) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 5-methyl-4-[(2-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(2-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID80731236
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name5-methyl-4-[(2-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1Cn1cccnc1=O
InChIInChI=1S/C11H10N2O3S/c1-7-8(5-9(17-7)10(14)15)6-13-4-2-3-12-11(13)16/h2-5H,6H2,1H3,(H,14,15)
InChIKeyRSLAIUIJXFFSQH-UHFFFAOYSA-N
XLogP1.36
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(2-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(2-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid (CID 80731236) is 5-methyl-4-[(2-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(2-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(2-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1Cn1cccnc1=O.
What is the InChIKey of 5-methyl-4-[(2-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is RSLAIUIJXFFSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-7-8(5-9(17-7)10(14)15)6-13-4-2-3-12-11(13)16/h2-5H,6H2,1H3,(H,14,15).
What are the key properties of 5-methyl-4-[(2-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid?
5-methyl-4-[(2-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 250.28 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(2-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 80731236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).