[4,6-ditert-butyl-2-[(dimethylamino)methyl]-2-methyl-3H-1-benzothiophen-5-yl] acetate

C22H35NO2S — CID 54539154

IUPAC[4,6-ditert-butyl-2-[(dimethylamino)methyl]-2-methyl-3H-1-benzothiophen-5-yl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc2c(c1C(C)(C)C)CC(C)(CN(C)C)S2
InChIInChI=1S/C22H35NO2S/c1-14(24)25-19-16(20(2,3)4)11-17-15(18(19)21(5,6)7)12-22(8,26-17)13-23(9)10/h11H,12-13H2,1-10H3
InChIKeyZBXAYTAALIHCDH-UHFFFAOYSA-N
MW377.59 g/mol
LogP5.18
Rot. Bonds3

About [4,6-ditert-butyl-2-[(dimethylamino)methyl]-2-methyl-3H-1-benzothiophen-5-yl] acetate

[4,6-ditert-butyl-2-[(dimethylamino)methyl]-2-methyl-3H-1-benzothiophen-5-yl] acetate (PubChem CID 54539154) has the molecular formula C22H35NO2S and a molecular weight of 377.59 g/mol. Its IUPAC name is [4,6-ditert-butyl-2-[(dimethylamino)methyl]-2-methyl-3H-1-benzothiophen-5-yl] acetate.

Molecular Properties

Compound Name[4,6-ditert-butyl-2-[(dimethylamino)methyl]-2-methyl-3H-1-benzothiophen-5-yl] acetate
PubChem CID54539154
Molecular FormulaC22H35NO2S
Molecular Weight377.59 g/mol
Exact Mass377.24
IUPAC Name[4,6-ditert-butyl-2-[(dimethylamino)methyl]-2-methyl-3H-1-benzothiophen-5-yl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc2c(c1C(C)(C)C)CC(C)(CN(C)C)S2
InChIInChI=1S/C22H35NO2S/c1-14(24)25-19-16(20(2,3)4)11-17-15(18(19)21(5,6)7)12-22(8,26-17)13-23(9)10/h11H,12-13H2,1-10H3
InChIKeyZBXAYTAALIHCDH-UHFFFAOYSA-N
XLogP5.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.59
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4,6-ditert-butyl-2-[(dimethylamino)methyl]-2-methyl-3H-1-benzothiophen-5-yl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4,6-ditert-butyl-2-[(dimethylamino)methyl]-2-methyl-3H-1-benzothiophen-5-yl] acetate?
The IUPAC name of [4,6-ditert-butyl-2-[(dimethylamino)methyl]-2-methyl-3H-1-benzothiophen-5-yl] acetate (CID 54539154) is [4,6-ditert-butyl-2-[(dimethylamino)methyl]-2-methyl-3H-1-benzothiophen-5-yl] acetate.
What is the SMILES notation for [4,6-ditert-butyl-2-[(dimethylamino)methyl]-2-methyl-3H-1-benzothiophen-5-yl] acetate?
The canonical SMILES for [4,6-ditert-butyl-2-[(dimethylamino)methyl]-2-methyl-3H-1-benzothiophen-5-yl] acetate is CC(=O)Oc1c(C(C)(C)C)cc2c(c1C(C)(C)C)CC(C)(CN(C)C)S2.
What is the InChIKey of [4,6-ditert-butyl-2-[(dimethylamino)methyl]-2-methyl-3H-1-benzothiophen-5-yl] acetate?
The InChIKey is ZBXAYTAALIHCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO2S/c1-14(24)25-19-16(20(2,3)4)11-17-15(18(19)21(5,6)7)12-22(8,26-17)13-23(9)10/h11H,12-13H2,1-10H3.
What are the key properties of [4,6-ditert-butyl-2-[(dimethylamino)methyl]-2-methyl-3H-1-benzothiophen-5-yl] acetate?
[4,6-ditert-butyl-2-[(dimethylamino)methyl]-2-methyl-3H-1-benzothiophen-5-yl] acetate has a molecular weight of 377.59 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-ditert-butyl-2-[(dimethylamino)methyl]-2-methyl-3H-1-benzothiophen-5-yl] acetate is sourced from PubChem (CID 54539154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).