13-methyl-7-(4-methylphenyl)-4-octyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C24H30N4S — CID 22163657

IUPAC13-methyl-7-(4-methylphenyl)-4-octyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCCCCCCCCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccc(C)cc1
InChIInChI=1S/C24H30N4S/c1-4-5-6-7-8-9-10-20-15-21-23(19-13-11-17(2)12-14-19)25-16-22-27-26-18(3)28(22)24(21)29-20/h11-15H,4-10,16H2,1-3H3
InChIKeyVFXIBAVVRWJXLI-UHFFFAOYSA-N
MW406.60 g/mol
LogP6.20
Rot. Bonds8

About 13-methyl-7-(4-methylphenyl)-4-octyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

13-methyl-7-(4-methylphenyl)-4-octyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 22163657) has the molecular formula C24H30N4S and a molecular weight of 406.60 g/mol. Its IUPAC name is 13-methyl-7-(4-methylphenyl)-4-octyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name13-methyl-7-(4-methylphenyl)-4-octyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID22163657
Molecular FormulaC24H30N4S
Molecular Weight406.60 g/mol
Exact Mass406.22
IUPAC Name13-methyl-7-(4-methylphenyl)-4-octyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCCCCCCCCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccc(C)cc1
InChIInChI=1S/C24H30N4S/c1-4-5-6-7-8-9-10-20-15-21-23(19-13-11-17(2)12-14-19)25-16-22-27-26-18(3)28(22)24(21)29-20/h11-15H,4-10,16H2,1-3H3
InChIKeyVFXIBAVVRWJXLI-UHFFFAOYSA-N
XLogP6.20
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.60
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(3,4-dimethylphenyl)-13-methyl-4-octyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 22163671
4-decyl-7-(3,4-dichlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 22163663
4-decyl-7-(2-methoxyphenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 22163615
7-(2-chloro-3,4,5,6-tetradeuteriophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 172874456
7-(2-chlorophenyl)-13-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 19866481
7-(4-chlorophenyl)-4-ethyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 144546976
ethane;6-(4-ethylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 144853101
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-pentaene
CID 19696133
ethane;4-(8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)phenol;propane
CID 144546219
3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid
CID 19815042
2-[2-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]ethyl]isoindole-1,3-dione
CID 67727950
7-(2-chlorophenyl)-4-ethyl-13-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 67728003

Frequently Asked Questions

What is the IUPAC name of 13-methyl-7-(4-methylphenyl)-4-octyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of 13-methyl-7-(4-methylphenyl)-4-octyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 22163657) is 13-methyl-7-(4-methylphenyl)-4-octyl-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 13-methyl-7-(4-methylphenyl)-4-octyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for 13-methyl-7-(4-methylphenyl)-4-octyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is CCCCCCCCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccc(C)cc1.
What is the InChIKey of 13-methyl-7-(4-methylphenyl)-4-octyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is VFXIBAVVRWJXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4S/c1-4-5-6-7-8-9-10-20-15-21-23(19-13-11-17(2)12-14-19)25-16-22-27-26-18(3)28(22)24(21)29-20/h11-15H,4-10,16H2,1-3H3.
What are the key properties of 13-methyl-7-(4-methylphenyl)-4-octyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
13-methyl-7-(4-methylphenyl)-4-octyl-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 406.60 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-7-(4-methylphenyl)-4-octyl-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 22163657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).