N-methyl-1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine

C12H17NO2S — CID 117201786

IUPACN-methyl-1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine
SMILESCNC(C)C1CS(=O)(=O)c2ccc(C)cc21
InChIInChI=1S/C12H17NO2S/c1-8-4-5-12-10(6-8)11(9(2)13-3)7-16(12,14)15/h4-6,9,11,13H,7H2,1-3H3
InChIKeyQSHRDOJHBIRMFU-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.47
Rot. Bonds2

About N-methyl-1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine

N-methyl-1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine (PubChem CID 117201786) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is N-methyl-1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine.

Molecular Properties

Compound NameN-methyl-1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine
PubChem CID117201786
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC NameN-methyl-1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine
SMILESCNC(C)C1CS(=O)(=O)c2ccc(C)cc21
InChIInChI=1S/C12H17NO2S/c1-8-4-5-12-10(6-8)11(9(2)13-3)7-16(12,14)15/h4-6,9,11,13H,7H2,1-3H3
InChIKeyQSHRDOJHBIRMFU-UHFFFAOYSA-N
XLogP1.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanol
CID 117201778
3-[1-(methylamino)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol
CID 117200263
3-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-amine
CID 117201791
6-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-ol
CID 167516990
3-(2,5-dimethylphenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 46912205
4-cyclopropyl-6-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 53307808
1,1-dioxo-N,5-di(propan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
CID 43539410
4,6-dimethyl-3,4-dihydro-2H-1λ6,2-benzothiazine 1,1-dioxide
CID 101432308
N-cyclopropyl-2,3,6-trimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 79413629
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol
CID 66057899
2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
CID 117201991
N-cyclopropyl-5,6-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43539229

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine?
The IUPAC name of N-methyl-1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine (CID 117201786) is N-methyl-1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine.
What is the SMILES notation for N-methyl-1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine?
The canonical SMILES for N-methyl-1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine is CNC(C)C1CS(=O)(=O)c2ccc(C)cc21.
What is the InChIKey of N-methyl-1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine?
The InChIKey is QSHRDOJHBIRMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-8-4-5-12-10(6-8)11(9(2)13-3)7-16(12,14)15/h4-6,9,11,13H,7H2,1-3H3.
What are the key properties of N-methyl-1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine?
N-methyl-1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine has a molecular weight of 239.34 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine is sourced from PubChem (CID 117201786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).