N-ethyl-2-[7-[2-(ethylamino)ethoxy]-5,5-dioxodibenzothiophen-2-yl]oxyethanamine

C20H26N2O4S — CID 67164251

IUPACN-ethyl-2-[7-[2-(ethylamino)ethoxy]-5,5-dioxodibenzothiophen-2-yl]oxyethanamine
SMILESCCNCCOc1ccc2c(c1)-c1ccc(OCCNCC)cc1S2(=O)=O
InChIInChI=1S/C20H26N2O4S/c1-3-21-9-11-25-15-6-8-19-18(13-15)17-7-5-16(26-12-10-22-4-2)14-20(17)27(19,23)24/h5-8,13-14,21-22H,3-4,9-12H2,1-2H3
InChIKeyWAMAUWFSDAXDAO-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.48
Rot. Bonds10

About N-ethyl-2-[7-[2-(ethylamino)ethoxy]-5,5-dioxodibenzothiophen-2-yl]oxyethanamine

N-ethyl-2-[7-[2-(ethylamino)ethoxy]-5,5-dioxodibenzothiophen-2-yl]oxyethanamine (PubChem CID 67164251) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-ethyl-2-[7-[2-(ethylamino)ethoxy]-5,5-dioxodibenzothiophen-2-yl]oxyethanamine.

Molecular Properties

Compound NameN-ethyl-2-[7-[2-(ethylamino)ethoxy]-5,5-dioxodibenzothiophen-2-yl]oxyethanamine
PubChem CID67164251
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC NameN-ethyl-2-[7-[2-(ethylamino)ethoxy]-5,5-dioxodibenzothiophen-2-yl]oxyethanamine
SMILESCCNCCOc1ccc2c(c1)-c1ccc(OCCNCC)cc1S2(=O)=O
InChIInChI=1S/C20H26N2O4S/c1-3-21-9-11-25-15-6-8-19-18(13-15)17-7-5-16(26-12-10-22-4-2)14-20(17)27(19,23)24/h5-8,13-14,21-22H,3-4,9-12H2,1-2H3
InChIKeyWAMAUWFSDAXDAO-UHFFFAOYSA-N
XLogP2.48
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethyl-2-[7-[2-(ethylamino)ethoxy]-5,5-dioxodibenzothiophen-2-yl]oxyethanamine?
The IUPAC name of N-ethyl-2-[7-[2-(ethylamino)ethoxy]-5,5-dioxodibenzothiophen-2-yl]oxyethanamine (CID 67164251) is N-ethyl-2-[7-[2-(ethylamino)ethoxy]-5,5-dioxodibenzothiophen-2-yl]oxyethanamine.
What is the SMILES notation for N-ethyl-2-[7-[2-(ethylamino)ethoxy]-5,5-dioxodibenzothiophen-2-yl]oxyethanamine?
The canonical SMILES for N-ethyl-2-[7-[2-(ethylamino)ethoxy]-5,5-dioxodibenzothiophen-2-yl]oxyethanamine is CCNCCOc1ccc2c(c1)-c1ccc(OCCNCC)cc1S2(=O)=O.
What is the InChIKey of N-ethyl-2-[7-[2-(ethylamino)ethoxy]-5,5-dioxodibenzothiophen-2-yl]oxyethanamine?
The InChIKey is WAMAUWFSDAXDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-3-21-9-11-25-15-6-8-19-18(13-15)17-7-5-16(26-12-10-22-4-2)14-20(17)27(19,23)24/h5-8,13-14,21-22H,3-4,9-12H2,1-2H3.
What are the key properties of N-ethyl-2-[7-[2-(ethylamino)ethoxy]-5,5-dioxodibenzothiophen-2-yl]oxyethanamine?
N-ethyl-2-[7-[2-(ethylamino)ethoxy]-5,5-dioxodibenzothiophen-2-yl]oxyethanamine has a molecular weight of 390.51 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[7-[2-(ethylamino)ethoxy]-5,5-dioxodibenzothiophen-2-yl]oxyethanamine is sourced from PubChem (CID 67164251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).