5-(3-hydroxy-1-benzothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid

C15H16O4S — CID 44556579

IUPAC5-(3-hydroxy-1-benzothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)c1sc2ccccc2c1O
InChIInChI=1S/C15H16O4S/c1-15(2,8-12(17)18)7-10(16)14-13(19)9-5-3-4-6-11(9)20-14/h3-6,19H,7-8H2,1-2H3,(H,17,18)
InChIKeyUYNGNDVFMOYLKA-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.68
Rot. Bonds5

About 5-(3-hydroxy-1-benzothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid

5-(3-hydroxy-1-benzothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 44556579) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is 5-(3-hydroxy-1-benzothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3-hydroxy-1-benzothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID44556579
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Name5-(3-hydroxy-1-benzothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)c1sc2ccccc2c1O
InChIInChI=1S/C15H16O4S/c1-15(2,8-12(17)18)7-10(16)14-13(19)9-5-3-4-6-11(9)20-14/h3-6,19H,7-8H2,1-2H3,(H,17,18)
InChIKeyUYNGNDVFMOYLKA-UHFFFAOYSA-N
XLogP3.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-hydroxy-4-(3-hydroxy-1-benzothiophen-2-yl)-4-oxobut-2-enoic acid
CID 12606488
4-(1-benzothiophen-3-ylamino)-3,3-dimethylbutanoic acid
CID 115220236
5-(1H-indol-3-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 55156722
5-(2-ethylphenyl)-3,3-dimethyl-5-oxopentanoic acid
CID 146004431
1-(3-ethyl-1-benzothiophen-2-yl)-3-phenylprop-2-yn-1-one
CID 134852354
4-[5-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 56733859
3-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103266777
methyl 3-(aminomethyl)-1-benzothiophene-2-carboxylate
CID 50988559
(2S,5S)-2,5-diethyl-2-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]-3,4-diphenylcyclopent-3-en-1-one
CID 139044892
3-hydroxy-1-benzothiophene-2-carboxylic acid;methyl 2-sulfanylbenzoate
CID 159047160
3-hydroxy-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 86129650
3-(propylamino)-1-benzothiophene-2-carboxylic acid
CID 122440470

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-1-benzothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(3-hydroxy-1-benzothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid (CID 44556579) is 5-(3-hydroxy-1-benzothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(3-hydroxy-1-benzothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(3-hydroxy-1-benzothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)c1sc2ccccc2c1O.
What is the InChIKey of 5-(3-hydroxy-1-benzothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is UYNGNDVFMOYLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4S/c1-15(2,8-12(17)18)7-10(16)14-13(19)9-5-3-4-6-11(9)20-14/h3-6,19H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 5-(3-hydroxy-1-benzothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid?
5-(3-hydroxy-1-benzothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 292.36 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-1-benzothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 44556579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).