7-(4-chlorophenyl)-4,5,13-trimethyl-9-methylidene-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C18H15ClN4S — CID 177319253

IUPAC7-(4-chlorophenyl)-4,5,13-trimethyl-9-methylidene-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESC=C1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C18H15ClN4S/c1-9-11(3)24-18-15(9)16(13-5-7-14(19)8-6-13)20-10(2)17-22-21-12(4)23(17)18/h5-8H,2H2,1,3-4H3
InChIKeyCSDQKXXYRRMGEW-UHFFFAOYSA-N
MW354.87 g/mol
LogP4.73
Rot. Bonds1

About 7-(4-chlorophenyl)-4,5,13-trimethyl-9-methylidene-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

7-(4-chlorophenyl)-4,5,13-trimethyl-9-methylidene-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 177319253) has the molecular formula C18H15ClN4S and a molecular weight of 354.87 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-4,5,13-trimethyl-9-methylidene-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name7-(4-chlorophenyl)-4,5,13-trimethyl-9-methylidene-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID177319253
Molecular FormulaC18H15ClN4S
Molecular Weight354.87 g/mol
Exact Mass354.07
IUPAC Name7-(4-chlorophenyl)-4,5,13-trimethyl-9-methylidene-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESC=C1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C18H15ClN4S/c1-9-11(3)24-18-15(9)16(13-5-7-14(19)8-6-13)20-10(2)17-22-21-12(4)23(17)18/h5-8H,2H2,1,3-4H3
InChIKeyCSDQKXXYRRMGEW-UHFFFAOYSA-N
XLogP4.73
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.87
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(4-chlorophenyl)-4,5,13-trimethyl-9-methylidene-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
(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
7-(4-chlorophenyl)-N,4,5,9,13-pentamethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-amine
CID 57405434
(2'R,9S)-7-(4-chlorophenyl)-2',4,5,13-tetramethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]
CID 57405267
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
acetaldehyde;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;ethane;N-methylmethanamine
CID 144853678
2-[(9R)-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]acetamide
CID 124581723
(2'R,9S)-7-(4-chlorophenyl)-2'-ethyl-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]
CID 90364369
(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-9-[(2-methyltetrazol-5-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 171071025
1-[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]-3-methylbutan-2-one
CID 78051166

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-4,5,13-trimethyl-9-methylidene-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of 7-(4-chlorophenyl)-4,5,13-trimethyl-9-methylidene-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 177319253) is 7-(4-chlorophenyl)-4,5,13-trimethyl-9-methylidene-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 7-(4-chlorophenyl)-4,5,13-trimethyl-9-methylidene-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for 7-(4-chlorophenyl)-4,5,13-trimethyl-9-methylidene-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is C=C1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.
What is the InChIKey of 7-(4-chlorophenyl)-4,5,13-trimethyl-9-methylidene-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is CSDQKXXYRRMGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4S/c1-9-11(3)24-18-15(9)16(13-5-7-14(19)8-6-13)20-10(2)17-22-21-12(4)23(17)18/h5-8H,2H2,1,3-4H3.
What are the key properties of 7-(4-chlorophenyl)-4,5,13-trimethyl-9-methylidene-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
7-(4-chlorophenyl)-4,5,13-trimethyl-9-methylidene-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 354.87 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-4,5,13-trimethyl-9-methylidene-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 177319253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).