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

C20H23N5OS — CID 39332870

IUPAC2-[ethyl-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)amino]ethanol
SMILESCCc1c(C)sc2nc(N(CC)CCO)n3nc(-c4ccccc4)nc3c12
InChIInChI=1S/C20H23N5OS/c1-4-15-13(3)27-19-16(15)18-21-17(14-9-7-6-8-10-14)23-25(18)20(22-19)24(5-2)11-12-26/h6-10,26H,4-5,11-12H2,1-3H3
InChIKeyWSFHADXHMHUQMZ-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.70
Rot. Bonds6

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

2-[ethyl-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)amino]ethanol (PubChem CID 39332870) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 2-[ethyl-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)amino]ethanol.

Molecular Properties

Compound Name2-[ethyl-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)amino]ethanol
PubChem CID39332870
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name2-[ethyl-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)amino]ethanol
SMILESCCc1c(C)sc2nc(N(CC)CCO)n3nc(-c4ccccc4)nc3c12
InChIInChI=1S/C20H23N5OS/c1-4-15-13(3)27-19-16(15)18-21-17(14-9-7-6-8-10-14)23-25(18)20(22-19)24(5-2)11-12-26/h6-10,26H,4-5,11-12H2,1-3H3
InChIKeyWSFHADXHMHUQMZ-UHFFFAOYSA-N
XLogP3.70
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)amino]ethanol?
The IUPAC name of 2-[ethyl-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)amino]ethanol (CID 39332870) is 2-[ethyl-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)amino]ethanol.
What is the SMILES notation for 2-[ethyl-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)amino]ethanol?
The canonical SMILES for 2-[ethyl-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)amino]ethanol is CCc1c(C)sc2nc(N(CC)CCO)n3nc(-c4ccccc4)nc3c12.
What is the InChIKey of 2-[ethyl-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)amino]ethanol?
The InChIKey is WSFHADXHMHUQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-4-15-13(3)27-19-16(15)18-21-17(14-9-7-6-8-10-14)23-25(18)20(22-19)24(5-2)11-12-26/h6-10,26H,4-5,11-12H2,1-3H3.
What are the key properties of 2-[ethyl-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)amino]ethanol?
2-[ethyl-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)amino]ethanol has a molecular weight of 381.51 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)amino]ethanol is sourced from PubChem (CID 39332870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).