ethane;4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C21H26N4S — CID 171070844

IUPACethane;4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCC.Cc1ccc(C2=NC(C)c3nnc(C)n3-c3sc(C)c(C)c32)cc1
InChIInChI=1S/C19H20N4S.C2H6/c1-10-6-8-15(9-7-10)17-16-11(2)13(4)24-19(16)23-14(5)21-22-18(23)12(3)20-17;1-2/h6-9,12H,1-5H3;1-2H3
InChIKeyUMHLDFYQJAULQR-UHFFFAOYSA-N
MW366.53 g/mol
LogP5.50
Rot. Bonds1

About ethane;4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

ethane;4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 171070844) has the molecular formula C21H26N4S and a molecular weight of 366.53 g/mol. Its IUPAC name is ethane;4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Nameethane;4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID171070844
Molecular FormulaC21H26N4S
Molecular Weight366.53 g/mol
Exact Mass366.19
IUPAC Nameethane;4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCC.Cc1ccc(C2=NC(C)c3nnc(C)n3-c3sc(C)c(C)c32)cc1
InChIInChI=1S/C19H20N4S.C2H6/c1-10-6-8-15(9-7-10)17-16-11(2)13(4)24-19(16)23-14(5)21-22-18(23)12(3)20-17;1-2/h6-9,12H,1-5H3;1-2H3
InChIKeyUMHLDFYQJAULQR-UHFFFAOYSA-N
XLogP5.50
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethane;4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene with MolForge

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Related Compounds

2-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethanol
CID 171071583
7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-amine
CID 19696132
tert-butyl 2-[4-(4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 177319635
(9R)-7-(4-chlorophenyl)-9-ethyl-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 171650365
7-(4-chlorophenyl)-4,5,13-trimethyl-9-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 139520052
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;ethane
CID 154688519
(4-phenylpiperazin-1-yl)-[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methanone
CID 177319407
6-[2-fluoro-4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-oxa-6-azaspiro[2.5]octane
CID 177266474
(9S)-4-but-1-ynyl-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 152791875
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide
CID 154688520
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;ethane
CID 163299599
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethane-1,1-diol
CID 123715073

Frequently Asked Questions

What is the IUPAC name of ethane;4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of ethane;4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 171070844) is ethane;4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for ethane;4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for ethane;4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is CC.Cc1ccc(C2=NC(C)c3nnc(C)n3-c3sc(C)c(C)c32)cc1.
What is the InChIKey of ethane;4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is UMHLDFYQJAULQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4S.C2H6/c1-10-6-8-15(9-7-10)17-16-11(2)13(4)24-19(16)23-14(5)21-22-18(23)12(3)20-17;1-2/h6-9,12H,1-5H3;1-2H3.
What are the key properties of ethane;4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
ethane;4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 366.53 g/mol, XLogP of 5.50, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4,5,9,13-tetramethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 171070844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).