4-(2-methylthiophen-3-yl)-2,4-dioxobutanoic acid

C9H8O4S — CID 59961634

IUPAC4-(2-methylthiophen-3-yl)-2,4-dioxobutanoic acid
SMILESCc1sccc1C(=O)CC(=O)C(=O)O
InChIInChI=1S/C9H8O4S/c1-5-6(2-3-14-5)7(10)4-8(11)9(12)13/h2-3H,4H2,1H3,(H,12,13)
InChIKeyMYFSXHPMQIKZDN-UHFFFAOYSA-N
MW212.23 g/mol
LogP1.28
Rot. Bonds4

About 4-(2-methylthiophen-3-yl)-2,4-dioxobutanoic acid

4-(2-methylthiophen-3-yl)-2,4-dioxobutanoic acid (PubChem CID 59961634) has the molecular formula C9H8O4S and a molecular weight of 212.23 g/mol. Its IUPAC name is 4-(2-methylthiophen-3-yl)-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-(2-methylthiophen-3-yl)-2,4-dioxobutanoic acid
PubChem CID59961634
Molecular FormulaC9H8O4S
Molecular Weight212.23 g/mol
Exact Mass212.01
IUPAC Name4-(2-methylthiophen-3-yl)-2,4-dioxobutanoic acid
SMILESCc1sccc1C(=O)CC(=O)C(=O)O
InChIInChI=1S/C9H8O4S/c1-5-6(2-3-14-5)7(10)4-8(11)9(12)13/h2-3H,4H2,1H3,(H,12,13)
InChIKeyMYFSXHPMQIKZDN-UHFFFAOYSA-N
XLogP1.28
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.28
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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Related Compounds

3-(2-Thenoyl)propionic acid
CID 78385
4-(2-Benzyl-thiophen-3-yl)-2,4-dioxo-butyric acid
CID 483750
4-(5-Benzyl-thiophen-3-yl)-2,4-dioxo-butyric acid
CID 483752
4-(5-Benzyl-thiophen-2-yl)-2,4-dioxo-butyric acid
CID 483754
Methyl 2,4-dioxo-4-(2-thienyl)butanoate
CID 2771673
2,4-Dioxo-4-(thiophen-3-yl)butanoic acid
CID 510844
4-(5-Ethylthiophen-2-yl)-4-oxobutanoic acid
CID 6497071
4-(5-Methylthiophen-2-yl)-4-oxobutanoic acid
CID 2517627
4,7-Dioxo-7-thiophen-2-yl-heptanoic acid
CID 2915935
4-(2,5-Dimethylthiophen-3-yl)-4-oxobutanoic acid
CID 298611
2,4-Dioxo-4-(5-phenyl-2-thienyl)butanoic acid
CID 510641
2,4-Dioxo-4-(5-trifluoromethyl-thiophen-2-yl)-butyric acid
CID 44392632

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylthiophen-3-yl)-2,4-dioxobutanoic acid?
The IUPAC name of 4-(2-methylthiophen-3-yl)-2,4-dioxobutanoic acid (CID 59961634) is 4-(2-methylthiophen-3-yl)-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-(2-methylthiophen-3-yl)-2,4-dioxobutanoic acid?
The canonical SMILES for 4-(2-methylthiophen-3-yl)-2,4-dioxobutanoic acid is Cc1sccc1C(=O)CC(=O)C(=O)O.
What is the InChIKey of 4-(2-methylthiophen-3-yl)-2,4-dioxobutanoic acid?
The InChIKey is MYFSXHPMQIKZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4S/c1-5-6(2-3-14-5)7(10)4-8(11)9(12)13/h2-3H,4H2,1H3,(H,12,13).
What are the key properties of 4-(2-methylthiophen-3-yl)-2,4-dioxobutanoic acid?
4-(2-methylthiophen-3-yl)-2,4-dioxobutanoic acid has a molecular weight of 212.23 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylthiophen-3-yl)-2,4-dioxobutanoic acid is sourced from PubChem (CID 59961634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).