2-(6-methoxycarbonyl-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)acetic acid

C11H10N2O5S — CID 7063832

IUPAC2-(6-methoxycarbonyl-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)acetic acid
SMILESCOC(=O)c1sc2nc(C)[nH]c(=O)c2c1CC(=O)O
InChIInChI=1S/C11H10N2O5S/c1-4-12-9(16)7-5(3-6(14)15)8(11(17)18-2)19-10(7)13-4/h3H2,1-2H3,(H,14,15)(H,12,13,16)
InChIKeyHBLCXFWCGIGZMO-UHFFFAOYSA-N
MW282.28 g/mol
LogP0.71
Rot. Bonds3

About 2-(6-methoxycarbonyl-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)acetic acid

2-(6-methoxycarbonyl-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)acetic acid (PubChem CID 7063832) has the molecular formula C11H10N2O5S and a molecular weight of 282.28 g/mol. Its IUPAC name is 2-(6-methoxycarbonyl-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(6-methoxycarbonyl-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)acetic acid
PubChem CID7063832
Molecular FormulaC11H10N2O5S
Molecular Weight282.28 g/mol
Exact Mass282.03
IUPAC Name2-(6-methoxycarbonyl-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)acetic acid
SMILESCOC(=O)c1sc2nc(C)[nH]c(=O)c2c1CC(=O)O
InChIInChI=1S/C11H10N2O5S/c1-4-12-9(16)7-5(3-6(14)15)8(11(17)18-2)19-10(7)13-4/h3H2,1-2H3,(H,14,15)(H,12,13,16)
InChIKeyHBLCXFWCGIGZMO-UHFFFAOYSA-N
XLogP0.71
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxycarbonyl-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(6-methoxycarbonyl-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)acetic acid (CID 7063832) is 2-(6-methoxycarbonyl-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(6-methoxycarbonyl-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(6-methoxycarbonyl-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)acetic acid is COC(=O)c1sc2nc(C)[nH]c(=O)c2c1CC(=O)O.
What is the InChIKey of 2-(6-methoxycarbonyl-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)acetic acid?
The InChIKey is HBLCXFWCGIGZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5S/c1-4-12-9(16)7-5(3-6(14)15)8(11(17)18-2)19-10(7)13-4/h3H2,1-2H3,(H,14,15)(H,12,13,16).
What are the key properties of 2-(6-methoxycarbonyl-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)acetic acid?
2-(6-methoxycarbonyl-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)acetic acid has a molecular weight of 282.28 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxycarbonyl-2-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 7063832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).