3-[(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]prop-1-en-2-amine;(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-propyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;(9S)-7-(4-chlorophenyl)-9-ethyl-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C128H106Cl5N29O2S5 — CID 157298879

About 3-[(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]prop-1-en-2-amine;(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-propyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;(9S)-7-(4-chlorophenyl)-9-ethyl-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-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-(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]prop-1-en-2-amine;(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-propyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;(9S)-7-(4-chlorophenyl)-9-ethyl-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 157298879) has the molecular formula C128H106Cl5N29O2S5 and a molecular weight of 2420.06 g/mol. Its IUPAC name is 3-[(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]prop-1-en-2-amine;(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-propyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;(9S)-7-(4-chlorophenyl)-9-ethyl-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-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-(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]prop-1-en-2-amine;(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-propyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;(9S)-7-(4-chlorophenyl)-9-ethyl-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
• PubChem CID: 157298879
• Molecular Formula: C128H106Cl5N29O2S5
• Molecular Weight: 2420.06 g/mol
• Exact Mass: 2415.61
• IUPAC Name: 3-[(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]prop-1-en-2-amine;(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-propyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;(9S)-7-(4-chlorophenyl)-9-ethyl-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
• SMILES: C=C(N)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C#Cc3cnn(C)c3)c2C)-n2c(C)nnc21.CCC[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C#Cc3ccccn3)c2C)-n2c(C)nnc21.CC[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C#Cc3ccccn3)c2C)-n2c(C)nnc21.CNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C#Cc3ccccn3)c2C)-n2c(C)nnc21.CNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C#Cc3cccnc3)c2C)-n2c(C)nnc21
• InChI: InChI=1S/2C26H21ClN6OS.C26H22ClN5S.C25H22ClN7S.C25H20ClN5S/c1-15-21(11-6-17-5-4-12-29-14-17)35-26-23(15)24(18-7-9-19(27)10-8-18)30-20(13-22(34)28-3)25-32-31-16(2)33(25)26;1-15-21(12-11-19-6-4-5-13-29-19)35-26-23(15)24(17-7-9-18(27)10-8-17)30-20(14-22(34)28-3)25-32-31-16(2)33(25)26;1-4-7-21-25-31-30-17(3)32(25)26-23(24(29-21)18-9-11-19(27)12-10-18)16(2)22(33-26)14-13-20-8-5-6-15-28-20;1-14(27)11-20-24-31-30-16(3)33(24)25-22(23(29-20)18-6-8-19(26)9-7-18)15(2)21(34-25)10-5-17-12-28-32(4)13-17;1-4-20-24-30-29-16(3)31(24)25-22(23(28-20)17-8-10-18(26)11-9-17)15(2)21(32-25)13-12-19-7-5-6-14-27-19/h4-5,7-10,12,14,20H,13H2,1-3H3,(H,28,34);4-10,13,20H,14H2,1-3H3,(H,28,34);5-6,8-12,15,21H,4,7H2,1-3H3;6-9,12-13,20H,1,11,27H2,2-4H3;5-11,14,20H,4H2,1-3H3/t2*20-;21-;2*20-/m00000/s1
• InChIKey: BBQUWGBSCNSASF-YYABVLBHSA-N
• XLogP: 25.11
• TPSA: 368.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 34
• Rotatable Bonds: 14
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2420.06
LogP ≤ 5	25.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'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-(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]prop-1-en-2-amine;(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-propyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;(9S)-7-(4-chlorophenyl)-9-ethyl-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-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-(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]prop-1-en-2-amine;(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-propyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;(9S)-7-(4-chlorophenyl)-9-ethyl-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 157298879) is 3-[(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]prop-1-en-2-amine;(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-propyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;(9S)-7-(4-chlorophenyl)-9-ethyl-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-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-(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]prop-1-en-2-amine;(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-propyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;(9S)-7-(4-chlorophenyl)-9-ethyl-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-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-(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]prop-1-en-2-amine;(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-propyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;(9S)-7-(4-chlorophenyl)-9-ethyl-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is C=C(N)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C#Cc3cnn(C)c3)c2C)-n2c(C)nnc21.CCC[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C#Cc3ccccn3)c2C)-n2c(C)nnc21.CC[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C#Cc3ccccn3)c2C)-n2c(C)nnc21.CNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C#Cc3ccccn3)c2C)-n2c(C)nnc21.CNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C#Cc3cccnc3)c2C)-n2c(C)nnc21.

What is the InChIKey of 3-[(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]prop-1-en-2-amine;(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-propyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;(9S)-7-(4-chlorophenyl)-9-ethyl-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The InChIKey is BBQUWGBSCNSASF-YYABVLBHSA-N. The full InChI is InChI=1S/2C26H21ClN6OS.C26H22ClN5S.C25H22ClN7S.C25H20ClN5S/c1-15-21(11-6-17-5-4-12-29-14-17)35-26-23(15)24(18-7-9-19(27)10-8-18)30-20(13-22(34)28-3)25-32-31-16(2)33(25)26;1-15-21(12-11-19-6-4-5-13-29-19)35-26-23(15)24(17-7-9-18(27)10-8-17)30-20(14-22(34)28-3)25-32-31-16(2)33(25)26;1-4-7-21-25-31-30-17(3)32(25)26-23(24(29-21)18-9-11-19(27)12-10-18)16(2)22(33-26)14-13-20-8-5-6-15-28-20;1-14(27)11-20-24-31-30-16(3)33(24)25-22(23(29-20)18-6-8-19(26)9-7-18)15(2)21(34-25)10-5-17-12-28-32(4)13-17;1-4-20-24-30-29-16(3)31(24)25-22(23(28-20)17-8-10-18(26)11-9-17)15(2)21(32-25)13-12-19-7-5-6-14-27-19/h4-5,7-10,12,14,20H,13H2,1-3H3,(H,28,34);4-10,13,20H,14H2,1-3H3,(H,28,34);5-6,8-12,15,21H,4,7H2,1-3H3;6-9,12-13,20H,1,11,27H2,2-4H3;5-11,14,20H,4H2,1-3H3/t2*20-;21-;2*20-/m00000/s1.

What are the key properties of 3-[(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]prop-1-en-2-amine;(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-propyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;(9S)-7-(4-chlorophenyl)-9-ethyl-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-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-(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]prop-1-en-2-amine;(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-propyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;(9S)-7-(4-chlorophenyl)-9-ethyl-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-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 2420.06 g/mol, XLogP of 25.11, 14 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(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]prop-1-en-2-amine;(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-propyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-methylacetamide;(9S)-7-(4-chlorophenyl)-9-ethyl-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-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 157298879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).