1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione

C21H20O2S — CID 89492280

IUPAC1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione
SMILESCC(C)(C)c1ccc(C(=O)CC(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C21H20O2S/c1-21(2,3)16-10-8-14(9-11-16)17(22)13-18(23)20-12-15-6-4-5-7-19(15)24-20/h4-12H,13H2,1-3H3
InChIKeyPQMHLUCGGYRKMX-UHFFFAOYSA-N
MW336.46 g/mol
LogP5.65
Rot. Bonds4

About 1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione

1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione (PubChem CID 89492280) has the molecular formula C21H20O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione
PubChem CID89492280
Molecular FormulaC21H20O2S
Molecular Weight336.46 g/mol
Exact Mass336.12
IUPAC Name1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione
SMILESCC(C)(C)c1ccc(C(=O)CC(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C21H20O2S/c1-21(2,3)16-10-8-14(9-11-16)17(22)13-18(23)20-12-15-6-4-5-7-19(15)24-20/h4-12H,13H2,1-3H3
InChIKeyPQMHLUCGGYRKMX-UHFFFAOYSA-N
XLogP5.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-hydroxy-2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 65109783
1-(1-benzothiophen-2-yl)propan-1-one;methanamine
CID 171632714
1,5-bis(1-benzothiophen-2-yl)pentane-1,5-dione
CID 11850792
1-(1-benzothiophen-2-yl)-4,4-dimethoxybutane-1,3-dione
CID 114910183
tert-butyl N-[2-(1-benzothiophen-2-yl)-2-oxoethyl]carbamate
CID 21064726
1-(1-benzothiophen-2-yl)-3-(furan-2-yl)propane-1,3-dione
CID 114910186
4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid
CID 45302589
(1-benzothiophene-2-carbonylamino)urea
CID 57488392
[2-(1-benzothiophen-2-yl)-2-oxoethyl] acetate
CID 102589864
1-(4-tert-butylphenyl)-3-(2,5-dimethylthiophen-3-yl)propane-1,3-dione
CID 86680885
1-(1-benzothiophen-2-yl)-2-ethoxyethanone
CID 115783077
1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione
CID 66932735

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione?
The IUPAC name of 1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione (CID 89492280) is 1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione is CC(C)(C)c1ccc(C(=O)CC(=O)c2cc3ccccc3s2)cc1.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione?
The InChIKey is PQMHLUCGGYRKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2S/c1-21(2,3)16-10-8-14(9-11-16)17(22)13-18(23)20-12-15-6-4-5-7-19(15)24-20/h4-12H,13H2,1-3H3.
What are the key properties of 1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione?
1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione has a molecular weight of 336.46 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione is sourced from PubChem (CID 89492280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).