4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid

C12H8O4S — CID 510857

IUPAC4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1csc2ccccc12
InChIInChI=1S/C12H8O4S/c13-9(5-10(14)12(15)16)8-6-17-11-4-2-1-3-7(8)11/h1-4,6H,5H2,(H,15,16)
InChIKeyRKGSZZRPLHINBJ-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.13
Rot. Bonds4

About 4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid

4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid (PubChem CID 510857) has the molecular formula C12H8O4S and a molecular weight of 248.26 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid
PubChem CID510857
Molecular FormulaC12H8O4S
Molecular Weight248.26 g/mol
Exact Mass248.01
IUPAC Name4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1csc2ccccc12
InChIInChI=1S/C12H8O4S/c13-9(5-10(14)12(15)16)8-6-17-11-4-2-1-3-7(8)11/h1-4,6H,5H2,(H,15,16)
InChIKeyRKGSZZRPLHINBJ-UHFFFAOYSA-N
XLogP2.13
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.13
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

1-(1-benzothiophen-3-yl)-5-bromopentan-1-one
CID 146011096
1-(1-benzothiophen-3-yl)-3,5-dimethylhexan-1-one
CID 114201676
2-[1-benzothiophene-3-carbonyl(carboxymethyl)amino]acetic acid
CID 63650829
N-[1-(hydroxymethyl)cyclopropyl]-1-benzothiophene-3-carboxamide
CID 115877819
2-[1-benzothiophene-3-carbonyl(cyclopropyl)amino]acetic acid
CID 55012787
1-(1-benzothiophen-3-yl)oct-7-en-1-one
CID 107011236
1-(1-benzothiophen-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 115789307
S-methyl 1-benzothiophene-3-carbothioate
CID 119090486
ethyl 1-benzothiophene-3-carboxylate
CID 898679
1-(1-benzothiophen-3-yl)-4-[di(propan-2-yl)amino]butan-1-one
CID 3046056
3-[1-(1-benzothiophen-3-yl)-2,2-diphenylethenyl]-1-benzothiophene
CID 177256716
4-(2-fluorophenyl)-2,4-dioxobutanoic acid
CID 23090222

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid?
The IUPAC name of 4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid (CID 510857) is 4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid?
The canonical SMILES for 4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1csc2ccccc12.
What is the InChIKey of 4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid?
The InChIKey is RKGSZZRPLHINBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O4S/c13-9(5-10(14)12(15)16)8-6-17-11-4-2-1-3-7(8)11/h1-4,6H,5H2,(H,15,16).
What are the key properties of 4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid?
4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid has a molecular weight of 248.26 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid is sourced from PubChem (CID 510857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).