1-(oxetan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid

C11H10N2O4S — CID 175848581

IUPAC1-(oxetan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2c(=O)ncn(CC3CCO3)c2s1
InChIInChI=1S/C11H10N2O4S/c14-9-7-3-8(11(15)16)18-10(7)13(5-12-9)4-6-1-2-17-6/h3,5-6H,1-2,4H2,(H,15,16)
InChIKeyZTDGTHGTEWKTFY-UHFFFAOYSA-N
MW266.28 g/mol
LogP0.95
Rot. Bonds3

About 1-(oxetan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid

1-(oxetan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 175848581) has the molecular formula C11H10N2O4S and a molecular weight of 266.28 g/mol. Its IUPAC name is 1-(oxetan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name1-(oxetan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID175848581
Molecular FormulaC11H10N2O4S
Molecular Weight266.28 g/mol
Exact Mass266.04
IUPAC Name1-(oxetan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2c(=O)ncn(CC3CCO3)c2s1
InChIInChI=1S/C11H10N2O4S/c14-9-7-3-8(11(15)16)18-10(7)13(5-12-9)4-6-1-2-17-6/h3,5-6H,1-2,4H2,(H,15,16)
InChIKeyZTDGTHGTEWKTFY-UHFFFAOYSA-N
XLogP0.95
TPSA81.42 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 ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(oxetan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 1-(oxetan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (CID 175848581) is 1-(oxetan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 1-(oxetan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 1-(oxetan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is O=C(O)c1cc2c(=O)ncn(CC3CCO3)c2s1.
What is the InChIKey of 1-(oxetan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is ZTDGTHGTEWKTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S/c14-9-7-3-8(11(15)16)18-10(7)13(5-12-9)4-6-1-2-17-6/h3,5-6H,1-2,4H2,(H,15,16).
What are the key properties of 1-(oxetan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
1-(oxetan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 266.28 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxetan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 175848581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).