9-benzyl-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

C24H21ClN4S — CID 127026877

IUPAC9-benzyl-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
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(Cc1ccccc1)c1nnc(C)n1-2
InChIInChI=1S/C24H21ClN4S/c1-14-15(2)30-24-21(14)22(18-9-11-19(25)12-10-18)26-20(13-17-7-5-4-6-8-17)23-28-27-16(3)29(23)24/h4-12,20H,13H2,1-3H3
InChIKeyOCTUXTVNOMEDBK-UHFFFAOYSA-N
MW432.98 g/mol
LogP6.04
Rot. Bonds3

About 9-benzyl-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

9-benzyl-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 (PubChem CID 127026877) has the molecular formula C24H21ClN4S and a molecular weight of 432.98 g/mol. Its IUPAC name is 9-benzyl-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.

Molecular Properties

Compound Name9-benzyl-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
PubChem CID127026877
Molecular FormulaC24H21ClN4S
Molecular Weight432.98 g/mol
Exact Mass432.12
IUPAC Name9-benzyl-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
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(Cc1ccccc1)c1nnc(C)n1-2
InChIInChI=1S/C24H21ClN4S/c1-14-15(2)30-24-21(14)22(18-9-11-19(25)12-10-18)26-20(13-17-7-5-4-6-8-17)23-28-27-16(3)29(23)24/h4-12,20H,13H2,1-3H3
InChIKeyOCTUXTVNOMEDBK-UHFFFAOYSA-N
XLogP6.04
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.98
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-benzyl-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 with MolForge

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methyl (2R)-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoate
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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-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?
The IUPAC name of 9-benzyl-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 127026877) is 9-benzyl-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.
What is the SMILES notation for 9-benzyl-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?
The canonical SMILES for 9-benzyl-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 is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(Cc1ccccc1)c1nnc(C)n1-2.
What is the InChIKey of 9-benzyl-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?
The InChIKey is OCTUXTVNOMEDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4S/c1-14-15(2)30-24-21(14)22(18-9-11-19(25)12-10-18)26-20(13-17-7-5-4-6-8-17)23-28-27-16(3)29(23)24/h4-12,20H,13H2,1-3H3.
What are the key properties of 9-benzyl-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?
9-benzyl-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 has a molecular weight of 432.98 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-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 is sourced from PubChem (CID 127026877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).