7-(4-chlorophenyl)-4-ethynyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-4-ethynyl-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-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)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N,N-dimethylprop-2-yn-1-amine;5-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyridin-2-amine

C106H88Cl5N25S5 — CID 158913043

About 7-(4-chlorophenyl)-4-ethynyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-4-ethynyl-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-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)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N,N-dimethylprop-2-yn-1-amine;5-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyridin-2-amine

7-(4-chlorophenyl)-4-ethynyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-4-ethynyl-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-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)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N,N-dimethylprop-2-yn-1-amine;5-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyridin-2-amine (PubChem CID 158913043) has the molecular formula C106H88Cl5N25S5 and a molecular weight of 2049.64 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-4-ethynyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-4-ethynyl-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-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)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N,N-dimethylprop-2-yn-1-amine;5-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 7-(4-chlorophenyl)-4-ethynyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-4-ethynyl-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-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)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N,N-dimethylprop-2-yn-1-amine;5-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyridin-2-amine
• PubChem CID: 158913043
• Molecular Formula: C106H88Cl5N25S5
• Molecular Weight: 2049.64 g/mol
• Exact Mass: 2045.47
• IUPAC Name: 7-(4-chlorophenyl)-4-ethynyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-4-ethynyl-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-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)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N,N-dimethylprop-2-yn-1-amine;5-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyridin-2-amine
• SMILES: C#Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2.C#Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2.Cc1c(C#CCN(C)C)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2.Cc1c(C#Cc2ccc(N)nc2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2.Cc1c(C#Cc2ccnn2C)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2
• InChI: InChI=1S/C24H19ClN6S.C23H19ClN6S.C22H22ClN5S.C19H15ClN4S.C18H13ClN4S/c1-13-19(10-4-16-5-11-20(26)27-12-16)32-24-21(13)22(17-6-8-18(25)9-7-17)28-14(2)23-30-29-15(3)31(23)24;1-13-19(10-9-18-11-12-25-29(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;1-13-18(7-6-12-27(4)5)29-22-19(13)20(16-8-10-17(23)11-9-16)24-14(2)21-26-25-15(3)28(21)22;1-5-15-10(2)16-17(13-6-8-14(20)9-7-13)21-11(3)18-23-22-12(4)24(18)19(16)25-15;1-4-14-10(2)16-17(12-5-7-13(19)8-6-12)20-9-15-22-21-11(3)23(15)18(16)24-14/h5-9,11-12,14H,1-3H3,(H2,26,27);5-8,11-12,14H,1-4H3;8-11,14H,12H2,1-5H3;1,6-9,11H,2-4H3;1,5-8H,9H2,2-3H3/t3*14-;11-;/m0000./s1
• InChIKey: JGWSBOMSWISWGV-ZESHJYNMSA-N
• XLogP: 22.38
• TPSA: 275.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 6
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2049.64
LogP ≤ 5	22.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-4-ethynyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-4-ethynyl-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-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)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N,N-dimethylprop-2-yn-1-amine;5-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyridin-2-amine?

The IUPAC name of 7-(4-chlorophenyl)-4-ethynyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-4-ethynyl-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-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)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N,N-dimethylprop-2-yn-1-amine;5-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyridin-2-amine (CID 158913043) is 7-(4-chlorophenyl)-4-ethynyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-4-ethynyl-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-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)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N,N-dimethylprop-2-yn-1-amine;5-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyridin-2-amine.

What is the SMILES notation for 7-(4-chlorophenyl)-4-ethynyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-4-ethynyl-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-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)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N,N-dimethylprop-2-yn-1-amine;5-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyridin-2-amine?

The canonical SMILES for 7-(4-chlorophenyl)-4-ethynyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-4-ethynyl-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-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)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N,N-dimethylprop-2-yn-1-amine;5-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyridin-2-amine is C#Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2.C#Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2.Cc1c(C#CCN(C)C)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2.Cc1c(C#Cc2ccc(N)nc2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2.Cc1c(C#Cc2ccnn2C)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2.

What is the InChIKey of 7-(4-chlorophenyl)-4-ethynyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-4-ethynyl-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-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)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N,N-dimethylprop-2-yn-1-amine;5-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyridin-2-amine?

The InChIKey is JGWSBOMSWISWGV-ZESHJYNMSA-N. The full InChI is InChI=1S/C24H19ClN6S.C23H19ClN6S.C22H22ClN5S.C19H15ClN4S.C18H13ClN4S/c1-13-19(10-4-16-5-11-20(26)27-12-16)32-24-21(13)22(17-6-8-18(25)9-7-17)28-14(2)23-30-29-15(3)31(23)24;1-13-19(10-9-18-11-12-25-29(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;1-13-18(7-6-12-27(4)5)29-22-19(13)20(16-8-10-17(23)11-9-16)24-14(2)21-26-25-15(3)28(21)22;1-5-15-10(2)16-17(13-6-8-14(20)9-7-13)21-11(3)18-23-22-12(4)24(18)19(16)25-15;1-4-14-10(2)16-17(12-5-7-13(19)8-6-12)20-9-15-22-21-11(3)23(15)18(16)24-14/h5-9,11-12,14H,1-3H3,(H2,26,27);5-8,11-12,14H,1-4H3;8-11,14H,12H2,1-5H3;1,6-9,11H,2-4H3;1,5-8H,9H2,2-3H3/t3*14-;11-;/m0000./s1.

What are the key properties of 7-(4-chlorophenyl)-4-ethynyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-4-ethynyl-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-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)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N,N-dimethylprop-2-yn-1-amine;5-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyridin-2-amine?

7-(4-chlorophenyl)-4-ethynyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-4-ethynyl-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-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)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N,N-dimethylprop-2-yn-1-amine;5-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyridin-2-amine has a molecular weight of 2049.64 g/mol, XLogP of 22.38, 6 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-chlorophenyl)-4-ethynyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-4-ethynyl-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-[2-(2-methylpyrazol-3-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)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N,N-dimethylprop-2-yn-1-amine;5-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyridin-2-amine is sourced from PubChem (CID 158913043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).