4-(2,5-dimethylthiophen-3-yl)-2,4-dioxobutanoic acid

C10H10O4S — CID 510845

IUPAC4-(2,5-dimethylthiophen-3-yl)-2,4-dioxobutanoic acid
SMILESCc1cc(C(=O)CC(=O)C(=O)O)c(C)s1
InChIInChI=1S/C10H10O4S/c1-5-3-7(6(2)15-5)8(11)4-9(12)10(13)14/h3H,4H2,1-2H3,(H,13,14)
InChIKeyGAQWGYVJHOZMJQ-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.59
Rot. Bonds4

About 4-(2,5-dimethylthiophen-3-yl)-2,4-dioxobutanoic acid

4-(2,5-dimethylthiophen-3-yl)-2,4-dioxobutanoic acid (PubChem CID 510845) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is 4-(2,5-dimethylthiophen-3-yl)-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-(2,5-dimethylthiophen-3-yl)-2,4-dioxobutanoic acid
PubChem CID510845
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Name4-(2,5-dimethylthiophen-3-yl)-2,4-dioxobutanoic acid
SMILESCc1cc(C(=O)CC(=O)C(=O)O)c(C)s1
InChIInChI=1S/C10H10O4S/c1-5-3-7(6(2)15-5)8(11)4-9(12)10(13)14/h3H,4H2,1-2H3,(H,13,14)
InChIKeyGAQWGYVJHOZMJQ-UHFFFAOYSA-N
XLogP1.59
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-2,4-dioxobutanoic acid?
The IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-2,4-dioxobutanoic acid (CID 510845) is 4-(2,5-dimethylthiophen-3-yl)-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-(2,5-dimethylthiophen-3-yl)-2,4-dioxobutanoic acid?
The canonical SMILES for 4-(2,5-dimethylthiophen-3-yl)-2,4-dioxobutanoic acid is Cc1cc(C(=O)CC(=O)C(=O)O)c(C)s1.
What is the InChIKey of 4-(2,5-dimethylthiophen-3-yl)-2,4-dioxobutanoic acid?
The InChIKey is GAQWGYVJHOZMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c1-5-3-7(6(2)15-5)8(11)4-9(12)10(13)14/h3H,4H2,1-2H3,(H,13,14).
What are the key properties of 4-(2,5-dimethylthiophen-3-yl)-2,4-dioxobutanoic acid?
4-(2,5-dimethylthiophen-3-yl)-2,4-dioxobutanoic acid has a molecular weight of 226.25 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylthiophen-3-yl)-2,4-dioxobutanoic acid is sourced from PubChem (CID 510845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).