7,10-Dihydro-6-(2-Chlorophenyl)-N-(4-Methoxyphenyl)-1-Methyl-4H-Pyrido(4',3':4,5)Thieno(3,2-f)(1,2,4)Triazolo(4,3-A)(1,4)Diazepine-9(8H)-Carbothioamide
[CAS# 132418-36-1]

Identification

• Name: 7,10-Dihydro-6-(2-Chlorophenyl)-N-(4-Methoxyphenyl)-1-Methyl-4H-Pyrido(4',3':4,5)Thieno(3,2-f)(1,2,4)Triazolo(4,3-A)(1,4)Diazepine-9(8H)-Carbothioamide
• Synonyms: 6-(O-Chlorophenyl)-7,10-Dihydro-1-Methylthio-4H-Pyrido(4',3':4,5)Thieno(3,2-F)-S-Triazolo(4,3-A)(1,4)Diazepine-9(8H)-Carboxy-P-Anisidide; Rocepafant; Rocepafant [Inn]
• Molecular Formula: C₂₆H₂₃ClN₆OS₂
• Molecular Weight: 535.08
• CAS Registry Number: 132418-36-1
• SMILES: C6=C(C2=NCC1=NN=C([N]1C5=C2C4=C(CN(C(NC3=CC=C(OC)C=C3)=S)CC4)S5)C)C(=CC=C6)Cl
• InChI: 1S/C26H23ClN6OS2/c1-15-30-31-22-13-28-24(18-5-3-4-6-20(18)27)23-19-11-12-32(14-21(19)36-25(23)33(15)22)26(35)29-16-7-9-17(34-2)10-8-16/h3-10H,11-14H2,1-2H3,(H,29,35)
• InChIKey: WBGAFGNZNGJVNW-UHFFFAOYSA-N

Properties

• Density: 1.498g/cm³ (Cal.)
• Boiling point: 754.377°C at 760 mmHg (Cal.)
• Flash point: 410.033°C (Cal.)