3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid

C11H10N2O4S — CID 63800999

IUPAC3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCn1ccc(=O)n(Cc2ccsc2C(=O)O)c1=O
InChIInChI=1S/C11H10N2O4S/c1-12-4-2-8(14)13(11(12)17)6-7-3-5-18-9(7)10(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeyXBKFHKWAQLJWPR-UHFFFAOYSA-N
MW266.28 g/mol
LogP0.35
Rot. Bonds3

About 3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid

3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 63800999) has the molecular formula C11H10N2O4S and a molecular weight of 266.28 g/mol. Its IUPAC name is 3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID63800999
Molecular FormulaC11H10N2O4S
Molecular Weight266.28 g/mol
Exact Mass266.04
IUPAC Name3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCn1ccc(=O)n(Cc2ccsc2C(=O)O)c1=O
InChIInChI=1S/C11H10N2O4S/c1-12-4-2-8(14)13(11(12)17)6-7-3-5-18-9(7)10(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeyXBKFHKWAQLJWPR-UHFFFAOYSA-N
XLogP0.35
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid (CID 63800999) is 3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid is Cn1ccc(=O)n(Cc2ccsc2C(=O)O)c1=O.
What is the InChIKey of 3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is XBKFHKWAQLJWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S/c1-12-4-2-8(14)13(11(12)17)6-7-3-5-18-9(7)10(15)16/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid?
3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 266.28 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63800999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).