2-[2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]ethoxy]ethanol

C16H23N3O3S2 — CID 2007212

IUPAC2-[2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]ethoxy]ethanol
SMILESCSc1nc(NCCOCCO)c2c3c(sc2n1)COC(C)(C)C3
InChIInChI=1S/C16H23N3O3S2/c1-16(2)8-10-11(9-22-16)24-14-12(10)13(18-15(19-14)23-3)17-4-6-21-7-5-20/h20H,4-9H2,1-3H3,(H,17,18,19)
InChIKeyDFHFOKFPYIYNLX-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.69
Rot. Bonds7

About 2-[2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]ethoxy]ethanol

2-[2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]ethoxy]ethanol (PubChem CID 2007212) has the molecular formula C16H23N3O3S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-[2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]ethoxy]ethanol
PubChem CID2007212
Molecular FormulaC16H23N3O3S2
Molecular Weight369.51 g/mol
Exact Mass369.12
IUPAC Name2-[2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]ethoxy]ethanol
SMILESCSc1nc(NCCOCCO)c2c3c(sc2n1)COC(C)(C)C3
InChIInChI=1S/C16H23N3O3S2/c1-16(2)8-10-11(9-22-16)24-14-12(10)13(18-15(19-14)23-3)17-4-6-21-7-5-20/h20H,4-9H2,1-3H3,(H,17,18,19)
InChIKeyDFHFOKFPYIYNLX-UHFFFAOYSA-N
XLogP2.69
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]ethoxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]ethoxy]ethanol?
The IUPAC name of 2-[2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]ethoxy]ethanol (CID 2007212) is 2-[2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]ethoxy]ethanol is CSc1nc(NCCOCCO)c2c3c(sc2n1)COC(C)(C)C3.
What is the InChIKey of 2-[2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]ethoxy]ethanol?
The InChIKey is DFHFOKFPYIYNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S2/c1-16(2)8-10-11(9-22-16)24-14-12(10)13(18-15(19-14)23-3)17-4-6-21-7-5-20/h20H,4-9H2,1-3H3,(H,17,18,19).
What are the key properties of 2-[2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]ethoxy]ethanol?
2-[2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]ethoxy]ethanol has a molecular weight of 369.51 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]ethoxy]ethanol is sourced from PubChem (CID 2007212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).