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

C9H8N2O3S — CID 78300734

IUPAC2-(5-methyl-4-oxo-4aH-thieno[2,3-d]pyrimidin-6-yl)acetic acid
SMILESCC1=C(CC(=O)O)SC2=NC=NC(=O)C21
InChIInChI=1S/C9H8N2O3S/c1-4-5(2-6(12)13)15-9-7(4)8(14)10-3-11-9/h3,7H,2H2,1H3,(H,12,13)
InChIKeyNOKSEMNSKJBUDV-UHFFFAOYSA-N
MW224.24 g/mol
LogP1.07
Rot. Bonds2

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

2-(5-methyl-4-oxo-4aH-thieno[2,3-d]pyrimidin-6-yl)acetic acid (PubChem CID 78300734) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is 2-(5-methyl-4-oxo-4aH-thieno[2,3-d]pyrimidin-6-yl)acetic acid.

Molecular Properties

Compound Name2-(5-methyl-4-oxo-4aH-thieno[2,3-d]pyrimidin-6-yl)acetic acid
PubChem CID78300734
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Name2-(5-methyl-4-oxo-4aH-thieno[2,3-d]pyrimidin-6-yl)acetic acid
SMILESCC1=C(CC(=O)O)SC2=NC=NC(=O)C21
InChIInChI=1S/C9H8N2O3S/c1-4-5(2-6(12)13)15-9-7(4)8(14)10-3-11-9/h3,7H,2H2,1H3,(H,12,13)
InChIKeyNOKSEMNSKJBUDV-UHFFFAOYSA-N
XLogP1.07
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-4-oxo-4aH-thieno[2,3-d]pyrimidin-6-yl)acetic acid?
The IUPAC name of 2-(5-methyl-4-oxo-4aH-thieno[2,3-d]pyrimidin-6-yl)acetic acid (CID 78300734) is 2-(5-methyl-4-oxo-4aH-thieno[2,3-d]pyrimidin-6-yl)acetic acid.
What is the SMILES notation for 2-(5-methyl-4-oxo-4aH-thieno[2,3-d]pyrimidin-6-yl)acetic acid?
The canonical SMILES for 2-(5-methyl-4-oxo-4aH-thieno[2,3-d]pyrimidin-6-yl)acetic acid is CC1=C(CC(=O)O)SC2=NC=NC(=O)C21.
What is the InChIKey of 2-(5-methyl-4-oxo-4aH-thieno[2,3-d]pyrimidin-6-yl)acetic acid?
The InChIKey is NOKSEMNSKJBUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c1-4-5(2-6(12)13)15-9-7(4)8(14)10-3-11-9/h3,7H,2H2,1H3,(H,12,13).
What are the key properties of 2-(5-methyl-4-oxo-4aH-thieno[2,3-d]pyrimidin-6-yl)acetic acid?
2-(5-methyl-4-oxo-4aH-thieno[2,3-d]pyrimidin-6-yl)acetic acid has a molecular weight of 224.24 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-4-oxo-4aH-thieno[2,3-d]pyrimidin-6-yl)acetic acid is sourced from PubChem (CID 78300734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).