5-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid

C12H8N2O3S2 — CID 55184366

IUPAC5-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2cnc3sccc3c2=O)s1
InChIInChI=1S/C12H8N2O3S2/c15-11-8-3-4-18-10(8)13-6-14(11)5-7-1-2-9(19-7)12(16)17/h1-4,6H,5H2,(H,16,17)
InChIKeyZVXQEQFGAYLNIT-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.27
Rot. Bonds3

About 5-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid

5-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 55184366) has the molecular formula C12H8N2O3S2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 5-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid
PubChem CID55184366
Molecular FormulaC12H8N2O3S2
Molecular Weight292.34 g/mol
Exact Mass292.00
IUPAC Name5-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2cnc3sccc3c2=O)s1
InChIInChI=1S/C12H8N2O3S2/c15-11-8-3-4-18-10(8)13-6-14(11)5-7-1-2-9(19-7)12(16)17/h1-4,6H,5H2,(H,16,17)
InChIKeyZVXQEQFGAYLNIT-UHFFFAOYSA-N
XLogP2.27
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid (CID 55184366) is 5-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(Cn2cnc3sccc3c2=O)s1.
What is the InChIKey of 5-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is ZVXQEQFGAYLNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3S2/c15-11-8-3-4-18-10(8)13-6-14(11)5-7-1-2-9(19-7)12(16)17/h1-4,6H,5H2,(H,16,17).
What are the key properties of 5-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid?
5-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 55184366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).