3-[(7-methyl-4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid

C13H10N2O3S2 — CID 102685307

IUPAC3-[(7-methyl-4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1csc2c(=O)n(Cc3ccsc3C(=O)O)cnc12
InChIInChI=1S/C13H10N2O3S2/c1-7-5-20-11-9(7)14-6-15(12(11)16)4-8-2-3-19-10(8)13(17)18/h2-3,5-6H,4H2,1H3,(H,17,18)
InChIKeyXOUNZDXPWHZHJU-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.57
Rot. Bonds3

About 3-[(7-methyl-4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid

3-[(7-methyl-4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 102685307) has the molecular formula C13H10N2O3S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-[(7-methyl-4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(7-methyl-4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid
PubChem CID102685307
Molecular FormulaC13H10N2O3S2
Molecular Weight306.37 g/mol
Exact Mass306.01
IUPAC Name3-[(7-methyl-4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1csc2c(=O)n(Cc3ccsc3C(=O)O)cnc12
InChIInChI=1S/C13H10N2O3S2/c1-7-5-20-11-9(7)14-6-15(12(11)16)4-8-2-3-19-10(8)13(17)18/h2-3,5-6H,4H2,1H3,(H,17,18)
InChIKeyXOUNZDXPWHZHJU-UHFFFAOYSA-N
XLogP2.57
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-methyl-4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(7-methyl-4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid (CID 102685307) is 3-[(7-methyl-4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(7-methyl-4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(7-methyl-4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid is Cc1csc2c(=O)n(Cc3ccsc3C(=O)O)cnc12.
What is the InChIKey of 3-[(7-methyl-4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is XOUNZDXPWHZHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S2/c1-7-5-20-11-9(7)14-6-15(12(11)16)4-8-2-3-19-10(8)13(17)18/h2-3,5-6H,4H2,1H3,(H,17,18).
What are the key properties of 3-[(7-methyl-4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid?
3-[(7-methyl-4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 306.37 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methyl-4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 102685307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).