(7-methyl-1-benzothiophen-4-yl) acetate

C11H10O2S — CID 119087139

IUPAC(7-methyl-1-benzothiophen-4-yl) acetate
SMILESCC(=O)Oc1ccc(C)c2sccc12
InChIInChI=1S/C11H10O2S/c1-7-3-4-10(13-8(2)12)9-5-6-14-11(7)9/h3-6H,1-2H3
InChIKeyYQDPWUQZBYFLKL-UHFFFAOYSA-N
MW206.27 g/mol
LogP3.14
Rot. Bonds1

About (7-methyl-1-benzothiophen-4-yl) acetate

(7-methyl-1-benzothiophen-4-yl) acetate (PubChem CID 119087139) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is (7-methyl-1-benzothiophen-4-yl) acetate.

Molecular Properties

Compound Name(7-methyl-1-benzothiophen-4-yl) acetate
PubChem CID119087139
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Name(7-methyl-1-benzothiophen-4-yl) acetate
SMILESCC(=O)Oc1ccc(C)c2sccc12
InChIInChI=1S/C11H10O2S/c1-7-3-4-10(13-8(2)12)9-5-6-14-11(7)9/h3-6H,1-2H3
InChIKeyYQDPWUQZBYFLKL-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (7-methyl-1-benzothiophen-4-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

Related Compounds

(2,3-diacetyloxy-4-methylphenyl) acetate;(3,4,5-triacetyloxy-2-methylphenyl) acetate
CID 88611295
(2-methyl-4-thiophen-2-ylphenyl) acetate
CID 174371049
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
4-methoxy-1-benzothiophene-7-carboxylic acid
CID 18784114
thieno[3,2-c]pyridin-7-yl acetate
CID 175378782
(5-acetyloxy-1-methylnaphthalen-2-yl) acetate
CID 68947092
(4-formyl-2,3-dimethylphenyl) acetate
CID 88936009
(4-carbonochloridoyl-2-methylphenyl) acetate
CID 88906755
7-methyl-1-benzothiophene-4-carbonitrile
CID 129152036
(2-acetyloxy-3-iodo-4-methoxyphenyl) acetate
CID 66651996
(8-acetyloxy-3,7-dimethyldibenzothiophen-2-yl) acetate
CID 58849633
(6-methyl-2-oxopyran-3-yl) acetate
CID 123886346

Frequently Asked Questions

What is the IUPAC name of (7-methyl-1-benzothiophen-4-yl) acetate?
The IUPAC name of (7-methyl-1-benzothiophen-4-yl) acetate (CID 119087139) is (7-methyl-1-benzothiophen-4-yl) acetate.
What is the SMILES notation for (7-methyl-1-benzothiophen-4-yl) acetate?
The canonical SMILES for (7-methyl-1-benzothiophen-4-yl) acetate is CC(=O)Oc1ccc(C)c2sccc12.
What is the InChIKey of (7-methyl-1-benzothiophen-4-yl) acetate?
The InChIKey is YQDPWUQZBYFLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2S/c1-7-3-4-10(13-8(2)12)9-5-6-14-11(7)9/h3-6H,1-2H3.
What are the key properties of (7-methyl-1-benzothiophen-4-yl) acetate?
(7-methyl-1-benzothiophen-4-yl) acetate has a molecular weight of 206.27 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-1-benzothiophen-4-yl) acetate is sourced from PubChem (CID 119087139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).