N-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)ethanamine

C12H15NO2S — CID 117194328

IUPACN-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)ethanamine
SMILESCNC(C)C1=Cc2c(C)cccc2S1(=O)=O
InChIInChI=1S/C12H15NO2S/c1-8-5-4-6-11-10(8)7-12(9(2)13-3)16(11,14)15/h4-7,9,13H,1-3H3
InChIKeyWCMBMSOJLXHJRY-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.73
Rot. Bonds2

About N-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)ethanamine

N-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)ethanamine (PubChem CID 117194328) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is N-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)ethanamine.

Molecular Properties

Compound NameN-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)ethanamine
PubChem CID117194328
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC NameN-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)ethanamine
SMILESCNC(C)C1=Cc2c(C)cccc2S1(=O)=O
InChIInChI=1S/C12H15NO2S/c1-8-5-4-6-11-10(8)7-12(9(2)13-3)16(11,14)15/h4-7,9,13H,1-3H3
InChIKeyWCMBMSOJLXHJRY-UHFFFAOYSA-N
XLogP1.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)ethanamine?
The IUPAC name of N-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)ethanamine (CID 117194328) is N-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)ethanamine.
What is the SMILES notation for N-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)ethanamine?
The canonical SMILES for N-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)ethanamine is CNC(C)C1=Cc2c(C)cccc2S1(=O)=O.
What is the InChIKey of N-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)ethanamine?
The InChIKey is WCMBMSOJLXHJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-8-5-4-6-11-10(8)7-12(9(2)13-3)16(11,14)15/h4-7,9,13H,1-3H3.
What are the key properties of N-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)ethanamine?
N-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)ethanamine has a molecular weight of 237.32 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)ethanamine is sourced from PubChem (CID 117194328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).