methyl 2-(1-benzothiophen-7-yl)butanoate

C13H14O2S — CID 81147486

IUPACmethyl 2-(1-benzothiophen-7-yl)butanoate
SMILESCCC(C(=O)OC)c1cccc2ccsc12
InChIInChI=1S/C13H14O2S/c1-3-10(13(14)15-2)11-6-4-5-9-7-8-16-12(9)11/h4-8,10H,3H2,1-2H3
InChIKeyRIUMNLUUWOSOQR-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.57
Rot. Bonds3

About methyl 2-(1-benzothiophen-7-yl)butanoate

methyl 2-(1-benzothiophen-7-yl)butanoate (PubChem CID 81147486) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is methyl 2-(1-benzothiophen-7-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(1-benzothiophen-7-yl)butanoate
PubChem CID81147486
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Namemethyl 2-(1-benzothiophen-7-yl)butanoate
SMILESCCC(C(=O)OC)c1cccc2ccsc12
InChIInChI=1S/C13H14O2S/c1-3-10(13(14)15-2)11-6-4-5-9-7-8-16-12(9)11/h4-8,10H,3H2,1-2H3
InChIKeyRIUMNLUUWOSOQR-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzothiophen-7-yl)-2-methylbutan-1-amine
CID 81154241
1-(1-benzothiophen-7-yl)-2-methoxybutan-1-one
CID 116707119
1-(1-benzothiophen-7-yl)-2-(2-methoxyethoxy)ethanamine
CID 114032936
[1-(1-benzothiophen-7-yl)-2-ethoxybutyl]hydrazine
CID 105270974
2-(1-benzothiophen-7-yl)-3-methylbutanoic acid
CID 81147123
[1-(1-benzothiophen-7-yl)-2-methoxypropyl]hydrazine
CID 105246859
[1-(1-benzothiophen-7-yl)-2-propoxyethyl]hydrazine
CID 105209936
[1-(1-benzothiophen-7-yl)-2-methylpropyl]hydrazine
CID 105199493
7-(1-chlorobutyl)-1-benzothiophene
CID 126973958
methyl 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoate
CID 106987838
1-(1-benzothiophen-7-yl)-2-(tert-butylamino)ethanol
CID 81146470
1-(1-benzothiophen-7-yl)-2-(butan-2-ylamino)ethanone
CID 116556159

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-benzothiophen-7-yl)butanoate?
The IUPAC name of methyl 2-(1-benzothiophen-7-yl)butanoate (CID 81147486) is methyl 2-(1-benzothiophen-7-yl)butanoate.
What is the SMILES notation for methyl 2-(1-benzothiophen-7-yl)butanoate?
The canonical SMILES for methyl 2-(1-benzothiophen-7-yl)butanoate is CCC(C(=O)OC)c1cccc2ccsc12.
What is the InChIKey of methyl 2-(1-benzothiophen-7-yl)butanoate?
The InChIKey is RIUMNLUUWOSOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-3-10(13(14)15-2)11-6-4-5-9-7-8-16-12(9)11/h4-8,10H,3H2,1-2H3.
What are the key properties of methyl 2-(1-benzothiophen-7-yl)butanoate?
methyl 2-(1-benzothiophen-7-yl)butanoate has a molecular weight of 234.32 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-benzothiophen-7-yl)butanoate is sourced from PubChem (CID 81147486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).