2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methoxy]acetic acid

C9H8N2O4S — CID 61328113

IUPAC2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methoxy]acetic acid
SMILESO=C(O)COCc1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C9H8N2O4S/c12-7(13)4-15-3-6-10-8(14)5-1-2-16-9(5)11-6/h1-2H,3-4H2,(H,12,13)(H,10,11,14)
InChIKeyXZKLVPLZYLRSEP-UHFFFAOYSA-N
MW240.24 g/mol
LogP0.59
Rot. Bonds4

About 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methoxy]acetic acid

2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methoxy]acetic acid (PubChem CID 61328113) has the molecular formula C9H8N2O4S and a molecular weight of 240.24 g/mol. Its IUPAC name is 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methoxy]acetic acid.

Molecular Properties

Compound Name2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methoxy]acetic acid
PubChem CID61328113
Molecular FormulaC9H8N2O4S
Molecular Weight240.24 g/mol
Exact Mass240.02
IUPAC Name2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methoxy]acetic acid
SMILESO=C(O)COCc1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C9H8N2O4S/c12-7(13)4-15-3-6-10-8(14)5-1-2-16-9(5)11-6/h1-2H,3-4H2,(H,12,13)(H,10,11,14)
InChIKeyXZKLVPLZYLRSEP-UHFFFAOYSA-N
XLogP0.59
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methoxy]acetic acid?
The IUPAC name of 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methoxy]acetic acid (CID 61328113) is 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methoxy]acetic acid.
What is the SMILES notation for 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methoxy]acetic acid?
The canonical SMILES for 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methoxy]acetic acid is O=C(O)COCc1nc2sccc2c(=O)[nH]1.
What is the InChIKey of 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methoxy]acetic acid?
The InChIKey is XZKLVPLZYLRSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4S/c12-7(13)4-15-3-6-10-8(14)5-1-2-16-9(5)11-6/h1-2H,3-4H2,(H,12,13)(H,10,11,14).
What are the key properties of 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methoxy]acetic acid?
2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methoxy]acetic acid has a molecular weight of 240.24 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methoxy]acetic acid is sourced from PubChem (CID 61328113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).