3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]-N-hydroxypropanamide

C23H25NO3S — CID 164969833

IUPAC3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]-N-hydroxypropanamide
SMILESCC(C)(C)c1ccc(C(=O)Cc2ccc3sc(CCC(=O)NO)cc3c2)cc1
InChIInChI=1S/C23H25NO3S/c1-23(2,3)18-7-5-16(6-8-18)20(25)13-15-4-10-21-17(12-15)14-19(28-21)9-11-22(26)24-27/h4-8,10,12,14,27H,9,11,13H2,1-3H3,(H,24,26)
InChIKeyCYXBJOWWEXXICE-UHFFFAOYSA-N
MW395.52 g/mol
LogP5.06
Rot. Bonds6

About 3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]-N-hydroxypropanamide

3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]-N-hydroxypropanamide (PubChem CID 164969833) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is 3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]-N-hydroxypropanamide.

Molecular Properties

Compound Name3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]-N-hydroxypropanamide
PubChem CID164969833
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Name3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]-N-hydroxypropanamide
SMILESCC(C)(C)c1ccc(C(=O)Cc2ccc3sc(CCC(=O)NO)cc3c2)cc1
InChIInChI=1S/C23H25NO3S/c1-23(2,3)18-7-5-16(6-8-18)20(25)13-15-4-10-21-17(12-15)14-19(28-21)9-11-22(26)24-27/h4-8,10,12,14,27H,9,11,13H2,1-3H3,(H,24,26)
InChIKeyCYXBJOWWEXXICE-UHFFFAOYSA-N
XLogP5.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.52
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]-N-hydroxypropanamide 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

(E)-3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]prop-2-enehydrazide
CID 165050636
3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid
CID 155343271
1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione
CID 89492280
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-1-one
CID 105093699
3-[5-[(4-methylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid
CID 155343257
N-[(4-tert-butylphenyl)methyl]-2-naphthalen-2-ylacetamide
CID 68703244
1-(3-bromo-4-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
CID 115566108
1-(4-tert-butylphenyl)-3-(4-methylsulfinylphenyl)propan-1-one
CID 159038478
1-(4-tert-butylphenyl)-3-(2,5-dimethylthiophen-3-yl)propane-1,3-dione
CID 86680885
(5-tert-butyl-1-benzothiophen-2-yl)methanamine
CID 84740294
3-[5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid
CID 155343353
1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione
CID 66932735

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]-N-hydroxypropanamide?
The IUPAC name of 3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]-N-hydroxypropanamide (CID 164969833) is 3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]-N-hydroxypropanamide.
What is the SMILES notation for 3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]-N-hydroxypropanamide?
The canonical SMILES for 3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]-N-hydroxypropanamide is CC(C)(C)c1ccc(C(=O)Cc2ccc3sc(CCC(=O)NO)cc3c2)cc1.
What is the InChIKey of 3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]-N-hydroxypropanamide?
The InChIKey is CYXBJOWWEXXICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3S/c1-23(2,3)18-7-5-16(6-8-18)20(25)13-15-4-10-21-17(12-15)14-19(28-21)9-11-22(26)24-27/h4-8,10,12,14,27H,9,11,13H2,1-3H3,(H,24,26).
What are the key properties of 3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]-N-hydroxypropanamide?
3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]-N-hydroxypropanamide has a molecular weight of 395.52 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]-N-hydroxypropanamide is sourced from PubChem (CID 164969833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).