3-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-ethylprop-1-en-2-amine;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-6-methyl-7-[2-(3-methylimidazol-4-yl)ethynyl]-3H-thieno[2,3-e][1,4]diazepin-2-imine;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C136H120Cl5N33O2S5 — CID 158204556

About 3-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-ethylprop-1-en-2-amine;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-6-methyl-7-[2-(3-methylimidazol-4-yl)ethynyl]-3H-thieno[2,3-e][1,4]diazepin-2-imine;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

3-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-ethylprop-1-en-2-amine;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-6-methyl-7-[2-(3-methylimidazol-4-yl)ethynyl]-3H-thieno[2,3-e][1,4]diazepin-2-imine;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 158204556) has the molecular formula C136H120Cl5N33O2S5 and a molecular weight of 2586.28 g/mol. Its IUPAC name is 3-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-ethylprop-1-en-2-amine;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-6-methyl-7-[2-(3-methylimidazol-4-yl)ethynyl]-3H-thieno[2,3-e][1,4]diazepin-2-imine;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

• Compound Name: 3-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-ethylprop-1-en-2-amine;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-6-methyl-7-[2-(3-methylimidazol-4-yl)ethynyl]-3H-thieno[2,3-e][1,4]diazepin-2-imine;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
• PubChem CID: 158204556
• Molecular Formula: C136H120Cl5N33O2S5
• Molecular Weight: 2586.28 g/mol
• Exact Mass: 2581.73
• IUPAC Name: 3-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-ethylprop-1-en-2-amine;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-6-methyl-7-[2-(3-methylimidazol-4-yl)ethynyl]-3H-thieno[2,3-e][1,4]diazepin-2-imine;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
• SMILES: C=C(C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C#Cc3cncn3C)c2C)-n2c(C)nnc21)NCC.Cc1c(C#Cc2cncn2C)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2.Cc1ccc(NC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C#Cc4cncn4C)c3C)-n3c(C)nnc32)cc1.Cc1ccc(NC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C#Cc4cnn(C)c4)c3C)-n3c(C)nnc32)cc1.[H]/N=C(\C)N1/C(=N/[H])[C@H](CC)N=C(c2ccc(Cl)cc2)c2c1sc(C#Cc1cncn1C)c2C
• InChI: InChI=1S/2C31H26ClN7OS.C27H26ClN7S.C24H23ClN6S.C23H19ClN6S/c1-18-5-12-24(13-6-18)34-27(40)15-25-30-37-36-20(3)39(30)31-28(29(35-25)22-8-10-23(32)11-9-22)19(2)26(41-31)14-7-21-16-33-38(4)17-21;1-18-5-11-23(12-6-18)34-27(40)15-25-30-37-36-20(3)39(30)31-28(29(35-25)21-7-9-22(32)10-8-21)19(2)26(41-31)14-13-24-16-33-17-38(24)4;1-6-30-16(2)13-22-26-33-32-18(4)35(26)27-24(25(31-22)19-7-9-20(28)10-8-19)17(3)23(36-27)12-11-21-14-29-15-34(21)5;1-5-19-23(27)31(15(3)26)24-21(22(29-19)16-6-8-17(25)9-7-16)14(2)20(32-24)11-10-18-12-28-13-30(18)4;1-13-19(10-9-18-11-25-12-29(18)4)31-23-20(13)21(16-5-7-17(24)8-6-16)26-14(2)22-28-27-15(3)30(22)23/h5-6,8-13,16-17,25H,15H2,1-4H3,(H,34,40);5-12,16-17,25H,15H2,1-4H3,(H,34,40);7-10,14-15,22,30H,2,6,13H2,1,3-5H3;6-9,12-13,19,26-27H,5H2,1-4H3;5-8,11-12,14H,1-4H3/b;;;26-15+,27-23+;/t2*25-;22-;19-;14-/m00000/s1
• InChIKey: GBILOQQBYJAHIH-NAZOTULUSA-N
• XLogP: 26.96
• TPSA: 394.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 16
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2586.28
LogP ≤ 5	26.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-ethylprop-1-en-2-amine;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-6-methyl-7-[2-(3-methylimidazol-4-yl)ethynyl]-3H-thieno[2,3-e][1,4]diazepin-2-imine;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The IUPAC name of 3-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-ethylprop-1-en-2-amine;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-6-methyl-7-[2-(3-methylimidazol-4-yl)ethynyl]-3H-thieno[2,3-e][1,4]diazepin-2-imine;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 158204556) is 3-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-ethylprop-1-en-2-amine;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-6-methyl-7-[2-(3-methylimidazol-4-yl)ethynyl]-3H-thieno[2,3-e][1,4]diazepin-2-imine;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-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 3-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-ethylprop-1-en-2-amine;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-6-methyl-7-[2-(3-methylimidazol-4-yl)ethynyl]-3H-thieno[2,3-e][1,4]diazepin-2-imine;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The canonical SMILES for 3-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-ethylprop-1-en-2-amine;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-6-methyl-7-[2-(3-methylimidazol-4-yl)ethynyl]-3H-thieno[2,3-e][1,4]diazepin-2-imine;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is C=C(C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C#Cc3cncn3C)c2C)-n2c(C)nnc21)NCC.Cc1c(C#Cc2cncn2C)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2.Cc1ccc(NC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C#Cc4cncn4C)c3C)-n3c(C)nnc32)cc1.Cc1ccc(NC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C#Cc4cnn(C)c4)c3C)-n3c(C)nnc32)cc1.[H]/N=C(\C)N1/C(=N/[H])[C@H](CC)N=C(c2ccc(Cl)cc2)c2c1sc(C#Cc1cncn1C)c2C.

What is the InChIKey of 3-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-ethylprop-1-en-2-amine;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-6-methyl-7-[2-(3-methylimidazol-4-yl)ethynyl]-3H-thieno[2,3-e][1,4]diazepin-2-imine;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The InChIKey is GBILOQQBYJAHIH-NAZOTULUSA-N. The full InChI is InChI=1S/2C31H26ClN7OS.C27H26ClN7S.C24H23ClN6S.C23H19ClN6S/c1-18-5-12-24(13-6-18)34-27(40)15-25-30-37-36-20(3)39(30)31-28(29(35-25)22-8-10-23(32)11-9-22)19(2)26(41-31)14-7-21-16-33-38(4)17-21;1-18-5-11-23(12-6-18)34-27(40)15-25-30-37-36-20(3)39(30)31-28(29(35-25)21-7-9-22(32)10-8-21)19(2)26(41-31)14-13-24-16-33-17-38(24)4;1-6-30-16(2)13-22-26-33-32-18(4)35(26)27-24(25(31-22)19-7-9-20(28)10-8-19)17(3)23(36-27)12-11-21-14-29-15-34(21)5;1-5-19-23(27)31(15(3)26)24-21(22(29-19)16-6-8-17(25)9-7-16)14(2)20(32-24)11-10-18-12-28-13-30(18)4;1-13-19(10-9-18-11-25-12-29(18)4)31-23-20(13)21(16-5-7-17(24)8-6-16)26-14(2)22-28-27-15(3)30(22)23/h5-6,8-13,16-17,25H,15H2,1-4H3,(H,34,40);5-12,16-17,25H,15H2,1-4H3,(H,34,40);7-10,14-15,22,30H,2,6,13H2,1,3-5H3;6-9,12-13,19,26-27H,5H2,1-4H3;5-8,11-12,14H,1-4H3/b;;;26-15+,27-23+;/t2*25-;22-;19-;14-/m00000/s1.

What are the key properties of 3-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-ethylprop-1-en-2-amine;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-6-methyl-7-[2-(3-methylimidazol-4-yl)ethynyl]-3H-thieno[2,3-e][1,4]diazepin-2-imine;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

3-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-ethylprop-1-en-2-amine;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-6-methyl-7-[2-(3-methylimidazol-4-yl)ethynyl]-3H-thieno[2,3-e][1,4]diazepin-2-imine;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-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 2586.28 g/mol, XLogP of 26.96, 16 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-ethylprop-1-en-2-amine;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-methylphenyl)acetamide;(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-6-methyl-7-[2-(3-methylimidazol-4-yl)ethynyl]-3H-thieno[2,3-e][1,4]diazepin-2-imine;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-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 158204556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).