N-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanamine

C12H17NO2S — CID 117203776

IUPACN-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanamine
SMILESCNCCc1ccc2c(c1)S(=O)(=O)CC2C
InChIInChI=1S/C12H17NO2S/c1-9-8-16(14,15)12-7-10(5-6-13-2)3-4-11(9)12/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyAUANRGPFSMDFMO-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.34
Rot. Bonds3

About N-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanamine

N-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanamine (PubChem CID 117203776) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is N-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanamine.

Molecular Properties

Compound NameN-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanamine
PubChem CID117203776
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC NameN-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanamine
SMILESCNCCc1ccc2c(c1)S(=O)(=O)CC2C
InChIInChI=1S/C12H17NO2S/c1-9-8-16(14,15)12-7-10(5-6-13-2)3-4-11(9)12/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyAUANRGPFSMDFMO-UHFFFAOYSA-N
XLogP1.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanamine?
The IUPAC name of N-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanamine (CID 117203776) is N-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanamine.
What is the SMILES notation for N-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanamine?
The canonical SMILES for N-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanamine is CNCCc1ccc2c(c1)S(=O)(=O)CC2C.
What is the InChIKey of N-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanamine?
The InChIKey is AUANRGPFSMDFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-8-16(14,15)12-7-10(5-6-13-2)3-4-11(9)12/h3-4,7,9,13H,5-6,8H2,1-2H3.
What are the key properties of N-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanamine?
N-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanamine has a molecular weight of 239.34 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)ethanamine is sourced from PubChem (CID 117203776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).