2-[7-(4-chlorophenyl)-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-9-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol

C24H29ClN4O2S — CID 123436752

About 2-[7-(4-chlorophenyl)-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-9-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol

2-[7-(4-chlorophenyl)-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-9-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol (PubChem CID 123436752) has the molecular formula C24H29ClN4O2S and a molecular weight of 473.04 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-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-9-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol.

Molecular Properties

• Compound Name: 2-[7-(4-chlorophenyl)-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-9-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol
• PubChem CID: 123436752
• Molecular Formula: C24H29ClN4O2S
• Molecular Weight: 473.04 g/mol
• Exact Mass: 472.17
• IUPAC Name: 2-[7-(4-chlorophenyl)-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-9-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(C)(CC(O)OC(C)(C)C)c1nnc(C)n1-2
• InChI: InChI=1S/C24H29ClN4O2S/c1-13-14(2)32-21-19(13)20(16-8-10-17(25)11-9-16)26-24(7,12-18(30)31-23(4,5)6)22-28-27-15(3)29(21)22/h8-11,18,30H,12H2,1-7H3
• InChIKey: JSERSMZZNYSEMJ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 72.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.04
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-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-9-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol?

The IUPAC name of 2-[7-(4-chlorophenyl)-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-9-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol (CID 123436752) is 2-[7-(4-chlorophenyl)-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-9-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol.

What is the SMILES notation for 2-[7-(4-chlorophenyl)-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-9-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol?

The canonical SMILES for 2-[7-(4-chlorophenyl)-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-9-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(C)(CC(O)OC(C)(C)C)c1nnc(C)n1-2.

What is the InChIKey of 2-[7-(4-chlorophenyl)-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-9-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol?

The InChIKey is JSERSMZZNYSEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2S/c1-13-14(2)32-21-19(13)20(16-8-10-17(25)11-9-16)26-24(7,12-18(30)31-23(4,5)6)22-28-27-15(3)29(21)22/h8-11,18,30H,12H2,1-7H3.

What are the key properties of 2-[7-(4-chlorophenyl)-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-9-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol?

2-[7-(4-chlorophenyl)-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-9-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol has a molecular weight of 473.04 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-chlorophenyl)-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-9-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol is sourced from PubChem (CID 123436752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).