1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine

C13H17NO3S — CID 117195321

IUPAC1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine
SMILESCNC(C)CC1=Cc2cc(OC)ccc2S1(=O)=O
InChIInChI=1S/C13H17NO3S/c1-9(14-2)6-12-8-10-7-11(17-3)4-5-13(10)18(12,15)16/h4-5,7-9,14H,6H2,1-3H3
InChIKeyIMTZJVQHMPTMJL-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.82
Rot. Bonds4

About 1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine

1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine (PubChem CID 117195321) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine
PubChem CID117195321
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine
SMILESCNC(C)CC1=Cc2cc(OC)ccc2S1(=O)=O
InChIInChI=1S/C13H17NO3S/c1-9(14-2)6-12-8-10-7-11(17-3)4-5-13(10)18(12,15)16/h4-5,7-9,14H,6H2,1-3H3
InChIKeyIMTZJVQHMPTMJL-UHFFFAOYSA-N
XLogP1.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine
CID 117196017
1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)ethanone
CID 117121405
methyl 2-amino-2-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)acetate
CID 115072102
(2R)-1-[4-(3,5-dimethoxyphenyl)phenyl]-N-methylpropan-2-amine
CID 69022765
5-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117176178
2-bromo-4-methoxy-1-(2-methylpropyl)benzene
CID 59138230
4-(3-methoxyphenyl)-N,4-dimethylpentan-2-amine
CID 64715949
2-fluoro-4-methoxy-N-[2-(methylamino)propyl]benzenesulfonamide
CID 120824888
1-N-(4-methoxy-2-nitrophenyl)-2-N-methylpropane-1,2-diamine
CID 114268068
2-bromo-1-[5-(2-bromo-4-methoxyphenyl)-2,4-dimethylpentyl]-4-methoxybenzene
CID 21039854
2-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine
CID 117195650
2-ethyl-5-methoxy-N-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 64661442

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine?
The IUPAC name of 1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine (CID 117195321) is 1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine.
What is the SMILES notation for 1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine?
The canonical SMILES for 1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine is CNC(C)CC1=Cc2cc(OC)ccc2S1(=O)=O.
What is the InChIKey of 1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine?
The InChIKey is IMTZJVQHMPTMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9(14-2)6-12-8-10-7-11(17-3)4-5-13(10)18(12,15)16/h4-5,7-9,14H,6H2,1-3H3.
What are the key properties of 1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine?
1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine has a molecular weight of 267.35 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine is sourced from PubChem (CID 117195321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).