2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetic acid

C9H8N2O4S — CID 70848586

IUPAC2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetic acid
SMILESCn1c(=O)[nH]c2scc(CC(=O)O)c2c1=O
InChIInChI=1S/C9H8N2O4S/c1-11-8(14)6-4(2-5(12)13)3-16-7(6)10-9(11)15/h3H,2H2,1H3,(H,10,15)(H,12,13)
InChIKeyCVIHLRDNJBUDCZ-UHFFFAOYSA-N
MW240.24 g/mol
LogP-0.08
Rot. Bonds2

About 2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetic acid

2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetic acid (PubChem CID 70848586) has the molecular formula C9H8N2O4S and a molecular weight of 240.24 g/mol. Its IUPAC name is 2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetic acid
PubChem CID70848586
Molecular FormulaC9H8N2O4S
Molecular Weight240.24 g/mol
Exact Mass240.02
IUPAC Name2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetic acid
SMILESCn1c(=O)[nH]c2scc(CC(=O)O)c2c1=O
InChIInChI=1S/C9H8N2O4S/c1-11-8(14)6-4(2-5(12)13)3-16-7(6)10-9(11)15/h3H,2H2,1H3,(H,10,15)(H,12,13)
InChIKeyCVIHLRDNJBUDCZ-UHFFFAOYSA-N
XLogP-0.08
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetic acid (CID 70848586) is 2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetic acid is Cn1c(=O)[nH]c2scc(CC(=O)O)c2c1=O.
What is the InChIKey of 2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetic acid?
The InChIKey is CVIHLRDNJBUDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4S/c1-11-8(14)6-4(2-5(12)13)3-16-7(6)10-9(11)15/h3H,2H2,1H3,(H,10,15)(H,12,13).
What are the key properties of 2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetic acid?
2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetic acid has a molecular weight of 240.24 g/mol, XLogP of -0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 70848586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).