methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate

C15H18O2S — CID 116931459

IUPACmethyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate
SMILESCOC(=O)C(Cc1csc2ccccc12)C(C)C
InChIInChI=1S/C15H18O2S/c1-10(2)13(15(16)17-3)8-11-9-18-14-7-5-4-6-12(11)14/h4-7,9-10,13H,8H2,1-3H3
InChIKeyADFYRSBXPSIYAE-UHFFFAOYSA-N
MW262.37 g/mol
LogP3.89
Rot. Bonds4

About methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate

methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate (PubChem CID 116931459) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate
PubChem CID116931459
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Namemethyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate
SMILESCOC(=O)C(Cc1csc2ccccc12)C(C)C
InChIInChI=1S/C15H18O2S/c1-10(2)13(15(16)17-3)8-11-9-18-14-7-5-4-6-12(11)14/h4-7,9-10,13H,8H2,1-3H3
InChIKeyADFYRSBXPSIYAE-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride
CID 68769670
N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-methoxyacetamide
CID 121023374
methyl (2R,3S)-2-(1-benzothiophen-3-ylmethylamino)-3-hydroxybutanoate
CID 99834934
methyl 3-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylpropanoate
CID 66115596
1-(1-benzothiophen-3-yl)propan-2-ol
CID 63738111
1-(1-benzothiophen-3-yl)-3-methoxypropan-2-ol
CID 63739171
3-(propan-2-yloxymethyl)-1-benzothiophene
CID 117170953
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
2-amino-3-(1-benzothiophen-3-yl)-N',N'-dimethylpropanehydrazide
CID 116849978
[1-(1-benzothiophen-3-yl)-4-methoxypentan-2-yl]hydrazine
CID 105267059
1-(1-benzothiophen-3-yl)-N-ethyl-3-methoxy-4-methylpentan-2-amine
CID 116720326
3-(1-benzothiophen-3-yl)-N,2-dimethylpropan-1-amine
CID 63739036

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate?
The IUPAC name of methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate (CID 116931459) is methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate is COC(=O)C(Cc1csc2ccccc12)C(C)C.
What is the InChIKey of methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate?
The InChIKey is ADFYRSBXPSIYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2S/c1-10(2)13(15(16)17-3)8-11-9-18-14-7-5-4-6-12(11)14/h4-7,9-10,13H,8H2,1-3H3.
What are the key properties of methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate?
methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate has a molecular weight of 262.37 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate is sourced from PubChem (CID 116931459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).