1-benzothiophen-3-ylmethyl 4-methylpentanoate

C15H18O2S — CID 55885356

IUPAC1-benzothiophen-3-ylmethyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OCc1csc2ccccc12
InChIInChI=1S/C15H18O2S/c1-11(2)7-8-15(16)17-9-12-10-18-14-6-4-3-5-13(12)14/h3-6,10-11H,7-9H2,1-2H3
InChIKeySKVFINUTMYOJSS-UHFFFAOYSA-N
MW262.37 g/mol
LogP4.38
Rot. Bonds5

About 1-benzothiophen-3-ylmethyl 4-methylpentanoate

1-benzothiophen-3-ylmethyl 4-methylpentanoate (PubChem CID 55885356) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is 1-benzothiophen-3-ylmethyl 4-methylpentanoate.

Molecular Properties

Compound Name1-benzothiophen-3-ylmethyl 4-methylpentanoate
PubChem CID55885356
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Name1-benzothiophen-3-ylmethyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OCc1csc2ccccc12
InChIInChI=1S/C15H18O2S/c1-11(2)7-8-15(16)17-9-12-10-18-14-6-4-3-5-13(12)14/h3-6,10-11H,7-9H2,1-2H3
InChIKeySKVFINUTMYOJSS-UHFFFAOYSA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzothiophen-3-ylmethyl 4-oxo-4-phenylbutanoate
CID 55885743
1-benzothiophen-3-ylmethyl 3-benzamidobutanoate
CID 55885353
N-(1-benzothiophen-3-ylmethyl)-N,4-dimethylpentanamide
CID 86990643
3-(propan-2-yloxymethyl)-1-benzothiophene
CID 117170953
1-benzothiophen-3-ylmethyl 4-amino-3-methylbenzoate
CID 63737772
1-benzothiophen-3-ylmethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 55884702
methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate
CID 116931459
1-benzothiophen-3-ylmethyl 5-methylfuran-2-carboxylate
CID 55886136
1-benzothiophen-3-ylmethyl 2-[(2-fluorobenzoyl)amino]acetate
CID 55886268
4-amino-N-(1-benzothiophen-3-ylmethyl)-N-methylpentanamide;hydrochloride
CID 120559866
1-benzothiophen-3-ylmethyl 3-amino-2-chlorobenzoate
CID 115936111
1-benzothiophen-3-ylmethyl 2-(2-nitrophenoxy)acetate
CID 55886139

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-ylmethyl 4-methylpentanoate?
The IUPAC name of 1-benzothiophen-3-ylmethyl 4-methylpentanoate (CID 55885356) is 1-benzothiophen-3-ylmethyl 4-methylpentanoate.
What is the SMILES notation for 1-benzothiophen-3-ylmethyl 4-methylpentanoate?
The canonical SMILES for 1-benzothiophen-3-ylmethyl 4-methylpentanoate is CC(C)CCC(=O)OCc1csc2ccccc12.
What is the InChIKey of 1-benzothiophen-3-ylmethyl 4-methylpentanoate?
The InChIKey is SKVFINUTMYOJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2S/c1-11(2)7-8-15(16)17-9-12-10-18-14-6-4-3-5-13(12)14/h3-6,10-11H,7-9H2,1-2H3.
What are the key properties of 1-benzothiophen-3-ylmethyl 4-methylpentanoate?
1-benzothiophen-3-ylmethyl 4-methylpentanoate has a molecular weight of 262.37 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-ylmethyl 4-methylpentanoate is sourced from PubChem (CID 55885356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).