N-methyl-2-[7-[2-(methylamino)ethoxy]-5-oxodibenzothiophen-3-yl]oxyethanamine

C18H22N2O3S — CID 67163505

IUPACN-methyl-2-[7-[2-(methylamino)ethoxy]-5-oxodibenzothiophen-3-yl]oxyethanamine
SMILESCNCCOc1ccc2c(c1)S(=O)c1cc(OCCNC)ccc1-2
InChIInChI=1S/C18H22N2O3S/c1-19-7-9-22-13-3-5-15-16-6-4-14(23-10-8-20-2)12-18(16)24(21)17(15)11-13/h3-6,11-12,19-20H,7-10H2,1-2H3
InChIKeyZCCPGQOEVMSKET-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.03
Rot. Bonds8

About N-methyl-2-[7-[2-(methylamino)ethoxy]-5-oxodibenzothiophen-3-yl]oxyethanamine

N-methyl-2-[7-[2-(methylamino)ethoxy]-5-oxodibenzothiophen-3-yl]oxyethanamine (PubChem CID 67163505) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is N-methyl-2-[7-[2-(methylamino)ethoxy]-5-oxodibenzothiophen-3-yl]oxyethanamine.

Molecular Properties

Compound NameN-methyl-2-[7-[2-(methylamino)ethoxy]-5-oxodibenzothiophen-3-yl]oxyethanamine
PubChem CID67163505
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameN-methyl-2-[7-[2-(methylamino)ethoxy]-5-oxodibenzothiophen-3-yl]oxyethanamine
SMILESCNCCOc1ccc2c(c1)S(=O)c1cc(OCCNC)ccc1-2
InChIInChI=1S/C18H22N2O3S/c1-19-7-9-22-13-3-5-15-16-6-4-14(23-10-8-20-2)12-18(16)24(21)17(15)11-13/h3-6,11-12,19-20H,7-10H2,1-2H3
InChIKeyZCCPGQOEVMSKET-UHFFFAOYSA-N
XLogP2.03
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[7-[2-(methylamino)ethoxy]-5-oxodibenzothiophen-3-yl]oxyethanamine?
The IUPAC name of N-methyl-2-[7-[2-(methylamino)ethoxy]-5-oxodibenzothiophen-3-yl]oxyethanamine (CID 67163505) is N-methyl-2-[7-[2-(methylamino)ethoxy]-5-oxodibenzothiophen-3-yl]oxyethanamine.
What is the SMILES notation for N-methyl-2-[7-[2-(methylamino)ethoxy]-5-oxodibenzothiophen-3-yl]oxyethanamine?
The canonical SMILES for N-methyl-2-[7-[2-(methylamino)ethoxy]-5-oxodibenzothiophen-3-yl]oxyethanamine is CNCCOc1ccc2c(c1)S(=O)c1cc(OCCNC)ccc1-2.
What is the InChIKey of N-methyl-2-[7-[2-(methylamino)ethoxy]-5-oxodibenzothiophen-3-yl]oxyethanamine?
The InChIKey is ZCCPGQOEVMSKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-19-7-9-22-13-3-5-15-16-6-4-14(23-10-8-20-2)12-18(16)24(21)17(15)11-13/h3-6,11-12,19-20H,7-10H2,1-2H3.
What are the key properties of N-methyl-2-[7-[2-(methylamino)ethoxy]-5-oxodibenzothiophen-3-yl]oxyethanamine?
N-methyl-2-[7-[2-(methylamino)ethoxy]-5-oxodibenzothiophen-3-yl]oxyethanamine has a molecular weight of 346.45 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[7-[2-(methylamino)ethoxy]-5-oxodibenzothiophen-3-yl]oxyethanamine is sourced from PubChem (CID 67163505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).