2-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine

C12H15NO3S — CID 117195650

IUPAC2-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine
SMILESCNCCC1=CS(=O)(=O)c2ccc(OC)cc21
InChIInChI=1S/C12H15NO3S/c1-13-6-5-9-8-17(14,15)12-4-3-10(16-2)7-11(9)12/h3-4,7-8,13H,5-6H2,1-2H3
InChIKeyJRYXDCNNDOAFFQ-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.43
Rot. Bonds4

About 2-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine

2-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine (PubChem CID 117195650) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine
PubChem CID117195650
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine
SMILESCNCCC1=CS(=O)(=O)c2ccc(OC)cc21
InChIInChI=1S/C12H15NO3S/c1-13-6-5-9-8-17(14,15)12-4-3-10(16-2)7-11(9)12/h3-4,7-8,13H,5-6H2,1-2H3
InChIKeyJRYXDCNNDOAFFQ-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

3-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)propanoic acid
CID 117120915
2-(6-methoxy-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
CID 117122044
2-(6-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine
CID 117196017
3-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
CID 117196249
3-[(4-methoxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol
CID 117177894
3-[(3-methoxyphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117170661
3-(4-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
CID 117194973
2-(7-methoxy-3,4-dihydronaphthalen-1-yl)-N-[2-(7-methoxy-3,4-dihydronaphthalen-1-yl)ethyl]ethanamine
CID 123816492
5-methyl-3-(phenoxymethyl)-1-benzothiophene 1,1-dioxide
CID 117185025
3-propyl-1-benzothiophene 1,1-dioxide
CID 126543677
1-N'-[2-(6-methoxy-3H-inden-1-yl)ethyl]-1-N-methylethene-1,1-diamine
CID 20646559
3,4-diethyl-6-methoxy-2,1λ6-benzoxathiine 1,1-dioxide
CID 164597223

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine?
The IUPAC name of 2-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine (CID 117195650) is 2-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine.
What is the SMILES notation for 2-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine?
The canonical SMILES for 2-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine is CNCCC1=CS(=O)(=O)c2ccc(OC)cc21.
What is the InChIKey of 2-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine?
The InChIKey is JRYXDCNNDOAFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-13-6-5-9-8-17(14,15)12-4-3-10(16-2)7-11(9)12/h3-4,7-8,13H,5-6H2,1-2H3.
What are the key properties of 2-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine?
2-(5-methoxy-1,1-dioxo-1-benzothiophen-3-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-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine is sourced from PubChem (CID 117195650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).