2-[(11,12-dimethyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)-ethylamino]ethanol

C19H21N5OS — CID 39350984

IUPAC2-[(11,12-dimethyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)-ethylamino]ethanol
SMILESCCN(CCO)c1nc2sc(C)c(C)c2c2nc(-c3ccccc3)nn12
InChIInChI=1S/C19H21N5OS/c1-4-23(10-11-25)19-21-18-15(12(2)13(3)26-18)17-20-16(22-24(17)19)14-8-6-5-7-9-14/h5-9,25H,4,10-11H2,1-3H3
InChIKeyQZLPIFINUCKUEA-UHFFFAOYSA-N
MW367.48 g/mol
LogP3.44
Rot. Bonds5

About 2-[(11,12-dimethyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)-ethylamino]ethanol

2-[(11,12-dimethyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)-ethylamino]ethanol (PubChem CID 39350984) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 2-[(11,12-dimethyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)-ethylamino]ethanol.

Molecular Properties

Compound Name2-[(11,12-dimethyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)-ethylamino]ethanol
PubChem CID39350984
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name2-[(11,12-dimethyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)-ethylamino]ethanol
SMILESCCN(CCO)c1nc2sc(C)c(C)c2c2nc(-c3ccccc3)nn12
InChIInChI=1S/C19H21N5OS/c1-4-23(10-11-25)19-21-18-15(12(2)13(3)26-18)17-20-16(22-24(17)19)14-8-6-5-7-9-14/h5-9,25H,4,10-11H2,1-3H3
InChIKeyQZLPIFINUCKUEA-UHFFFAOYSA-N
XLogP3.44
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(11,12-dimethyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)-ethylamino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(11,12-dimethyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)-ethylamino]ethanol?
The IUPAC name of 2-[(11,12-dimethyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)-ethylamino]ethanol (CID 39350984) is 2-[(11,12-dimethyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)-ethylamino]ethanol.
What is the SMILES notation for 2-[(11,12-dimethyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)-ethylamino]ethanol?
The canonical SMILES for 2-[(11,12-dimethyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)-ethylamino]ethanol is CCN(CCO)c1nc2sc(C)c(C)c2c2nc(-c3ccccc3)nn12.
What is the InChIKey of 2-[(11,12-dimethyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)-ethylamino]ethanol?
The InChIKey is QZLPIFINUCKUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-4-23(10-11-25)19-21-18-15(12(2)13(3)26-18)17-20-16(22-24(17)19)14-8-6-5-7-9-14/h5-9,25H,4,10-11H2,1-3H3.
What are the key properties of 2-[(11,12-dimethyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)-ethylamino]ethanol?
2-[(11,12-dimethyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)-ethylamino]ethanol has a molecular weight of 367.48 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11,12-dimethyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)-ethylamino]ethanol is sourced from PubChem (CID 39350984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).