methyl N-[2-(2-methyl-1-benzothiophen-3-yl)ethyl]carbamate

C13H15NO2S — CID 20779978

IUPACmethyl N-[2-(2-methyl-1-benzothiophen-3-yl)ethyl]carbamate
SMILESCOC(=O)NCCc1c(C)sc2ccccc12
InChIInChI=1S/C13H15NO2S/c1-9-10(7-8-14-13(15)16-2)11-5-3-4-6-12(11)17-9/h3-6H,7-8H2,1-2H3,(H,14,15)
InChIKeyWMMQMNOIIUIJDC-UHFFFAOYSA-N
MW249.33 g/mol
LogP3.11
Rot. Bonds3

About methyl N-[2-(2-methyl-1-benzothiophen-3-yl)ethyl]carbamate

methyl N-[2-(2-methyl-1-benzothiophen-3-yl)ethyl]carbamate (PubChem CID 20779978) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is methyl N-[2-(2-methyl-1-benzothiophen-3-yl)ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(2-methyl-1-benzothiophen-3-yl)ethyl]carbamate
PubChem CID20779978
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Namemethyl N-[2-(2-methyl-1-benzothiophen-3-yl)ethyl]carbamate
SMILESCOC(=O)NCCc1c(C)sc2ccccc12
InChIInChI=1S/C13H15NO2S/c1-9-10(7-8-14-13(15)16-2)11-5-3-4-6-12(11)17-9/h3-6H,7-8H2,1-2H3,(H,14,15)
InChIKeyWMMQMNOIIUIJDC-UHFFFAOYSA-N
XLogP3.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(2-methyl-1-benzothiophen-3-yl)ethyl]carbamate?
The IUPAC name of methyl N-[2-(2-methyl-1-benzothiophen-3-yl)ethyl]carbamate (CID 20779978) is methyl N-[2-(2-methyl-1-benzothiophen-3-yl)ethyl]carbamate.
What is the SMILES notation for methyl N-[2-(2-methyl-1-benzothiophen-3-yl)ethyl]carbamate?
The canonical SMILES for methyl N-[2-(2-methyl-1-benzothiophen-3-yl)ethyl]carbamate is COC(=O)NCCc1c(C)sc2ccccc12.
What is the InChIKey of methyl N-[2-(2-methyl-1-benzothiophen-3-yl)ethyl]carbamate?
The InChIKey is WMMQMNOIIUIJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-9-10(7-8-14-13(15)16-2)11-5-3-4-6-12(11)17-9/h3-6H,7-8H2,1-2H3,(H,14,15).
What are the key properties of methyl N-[2-(2-methyl-1-benzothiophen-3-yl)ethyl]carbamate?
methyl N-[2-(2-methyl-1-benzothiophen-3-yl)ethyl]carbamate has a molecular weight of 249.33 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(2-methyl-1-benzothiophen-3-yl)ethyl]carbamate is sourced from PubChem (CID 20779978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).