2-(6-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine

C12H15NO3S — CID 117196017

IUPAC2-(6-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine
SMILESCNCCC1=Cc2ccc(OC)cc2S1(=O)=O
InChIInChI=1S/C12H15NO3S/c1-13-6-5-11-7-9-3-4-10(16-2)8-12(9)17(11,14)15/h3-4,7-8,13H,5-6H2,1-2H3
InChIKeyPXXSPPMAXAQMCN-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.43
Rot. Bonds4

About 2-(6-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine

2-(6-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine (PubChem CID 117196017) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-(6-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(6-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine
PubChem CID117196017
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-(6-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine
SMILESCNCCC1=Cc2ccc(OC)cc2S1(=O)=O
InChIInChI=1S/C12H15NO3S/c1-13-6-5-11-7-9-3-4-10(16-2)8-12(9)17(11,14)15/h3-4,7-8,13H,5-6H2,1-2H3
InChIKeyPXXSPPMAXAQMCN-UHFFFAOYSA-N
XLogP1.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine
CID 117195882
3-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine
CID 117121401
1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine
CID 117195321
2-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine
CID 117195650
2-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol
CID 117179595
2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine
CID 117194411
6-fluoro-2-(methoxymethyl)-1-benzothiophene 1,1-dioxide
CID 117179625
2-(7-methoxynaphthalen-1-yl)-N-methylethanamine
CID 10104723
1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)ethanone
CID 117121405
2-(2,6-dichloro-4-methoxyphenyl)-N-methylethanamine
CID 84796736
4-methoxy-7λ6-thiabicyclo[4.2.0]octa-1(6),2,4-triene 7,7-dioxide
CID 70427650
N-(2-hydroxy-4-methoxyphenyl)-3-(methylamino)propanamide
CID 102695280

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine?
The IUPAC name of 2-(6-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine (CID 117196017) is 2-(6-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(6-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(6-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine is CNCCC1=Cc2ccc(OC)cc2S1(=O)=O.
What is the InChIKey of 2-(6-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine?
The InChIKey is PXXSPPMAXAQMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-13-6-5-11-7-9-3-4-10(16-2)8-12(9)17(11,14)15/h3-4,7-8,13H,5-6H2,1-2H3.
What are the key properties of 2-(6-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine?
2-(6-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine has a molecular weight of 253.32 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine is sourced from PubChem (CID 117196017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).