2,4-dioxo-4-(5-phenylthiophen-2-yl)butanoic acid

C14H10O4S — CID 510641

IUPAC2,4-dioxo-4-(5-phenylthiophen-2-yl)butanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C14H10O4S/c15-10(8-11(16)14(17)18)13-7-6-12(19-13)9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18)
InChIKeyXSLFZSIDTMHATR-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.64
Rot. Bonds5

About 2,4-dioxo-4-(5-phenylthiophen-2-yl)butanoic acid

2,4-dioxo-4-(5-phenylthiophen-2-yl)butanoic acid (PubChem CID 510641) has the molecular formula C14H10O4S and a molecular weight of 274.30 g/mol. Its IUPAC name is 2,4-dioxo-4-(5-phenylthiophen-2-yl)butanoic acid.

Molecular Properties

Compound Name2,4-dioxo-4-(5-phenylthiophen-2-yl)butanoic acid
PubChem CID510641
Molecular FormulaC14H10O4S
Molecular Weight274.30 g/mol
Exact Mass274.03
IUPAC Name2,4-dioxo-4-(5-phenylthiophen-2-yl)butanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C14H10O4S/c15-10(8-11(16)14(17)18)13-7-6-12(19-13)9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18)
InChIKeyXSLFZSIDTMHATR-UHFFFAOYSA-N
XLogP2.64
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.64
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 2,4-dioxo-4-(5-phenylthiophen-2-yl)butanoic acid?
The IUPAC name of 2,4-dioxo-4-(5-phenylthiophen-2-yl)butanoic acid (CID 510641) is 2,4-dioxo-4-(5-phenylthiophen-2-yl)butanoic acid.
What is the SMILES notation for 2,4-dioxo-4-(5-phenylthiophen-2-yl)butanoic acid?
The canonical SMILES for 2,4-dioxo-4-(5-phenylthiophen-2-yl)butanoic acid is O=C(O)C(=O)CC(=O)c1ccc(-c2ccccc2)s1.
What is the InChIKey of 2,4-dioxo-4-(5-phenylthiophen-2-yl)butanoic acid?
The InChIKey is XSLFZSIDTMHATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4S/c15-10(8-11(16)14(17)18)13-7-6-12(19-13)9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18).
What are the key properties of 2,4-dioxo-4-(5-phenylthiophen-2-yl)butanoic acid?
2,4-dioxo-4-(5-phenylthiophen-2-yl)butanoic acid has a molecular weight of 274.30 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-4-(5-phenylthiophen-2-yl)butanoic acid is sourced from PubChem (CID 510641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).