N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-methylpropan-1-amine

C13H19NO2S — CID 62549183

IUPACN-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H19NO2S/c1-10(2)7-14-8-11-9-17(15,16)13-6-4-3-5-12(11)13/h3-6,10-11,14H,7-9H2,1-2H3
InChIKeyQBYFTBCUEXTZGY-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.80
Rot. Bonds4

About N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-methylpropan-1-amine

N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-methylpropan-1-amine (PubChem CID 62549183) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-methylpropan-1-amine
PubChem CID62549183
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H19NO2S/c1-10(2)7-14-8-11-9-17(15,16)13-6-4-3-5-12(11)13/h3-6,10-11,14H,7-9H2,1-2H3
InChIKeyQBYFTBCUEXTZGY-UHFFFAOYSA-N
XLogP1.80
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
CID 55211905
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-4-methylpentan-1-amine
CID 62528507
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methyl-N-propylpentan-1-amine
CID 62530495
N-[[1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)cyclobutyl]methyl]propan-2-amine
CID 65194271
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol
CID 66057899
4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)butan-1-ol
CID 57254586
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpentan-1-amine
CID 62505367
2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)propan-1-amine
CID 65262511
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol
CID 117199419
1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carbaldehyde
CID 117199416
2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanoic acid
CID 43638679
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methyl-2-(2-methylpropyl)-1,3-oxazole-5-carboxamide
CID 119046688

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-methylpropan-1-amine (CID 62549183) is N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-methylpropan-1-amine is CC(C)CNCC1CS(=O)(=O)c2ccccc21.
What is the InChIKey of N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-methylpropan-1-amine?
The InChIKey is QBYFTBCUEXTZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10(2)7-14-8-11-9-17(15,16)13-6-4-3-5-12(11)13/h3-6,10-11,14H,7-9H2,1-2H3.
What are the key properties of N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-methylpropan-1-amine?
N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-methylpropan-1-amine has a molecular weight of 253.37 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 62549183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).