5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-1,3-dihydroisoindole-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)acetamide

C55H49Cl2N13O4S2 — CID 158909073

About 5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-1,3-dihydroisoindole-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)acetamide

5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-1,3-dihydroisoindole-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)acetamide (PubChem CID 158909073) has the molecular formula C55H49Cl2N13O4S2 and a molecular weight of 1091.12 g/mol. Its IUPAC name is 5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-1,3-dihydroisoindole-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)acetamide.

Molecular Properties

• Compound Name: 5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-1,3-dihydroisoindole-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)acetamide
• PubChem CID: 158909073
• Molecular Formula: C55H49Cl2N13O4S2
• Molecular Weight: 1091.12 g/mol
• Exact Mass: 1089.28
• IUPAC Name: 5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-1,3-dihydroisoindole-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc3c(c1)CN(C(N)=O)C3)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc3c(c1)CNC3=O)c1nnc(C)n1-2
• InChI: InChI=1S/C28H26ClN7O2S.C27H23ClN6O2S/c1-14-15(2)39-27-24(14)25(17-4-7-20(29)8-5-17)32-22(26-34-33-16(3)36(26)27)11-23(37)31-21-9-6-18-12-35(28(30)38)13-19(18)10-21;1-13-14(2)37-27-23(13)24(16-4-6-18(28)7-5-16)31-21(25-33-32-15(3)34(25)27)11-22(35)30-19-8-9-20-17(10-19)12-29-26(20)36/h4-10,22H,11-13H2,1-3H3,(H2,30,38)(H,31,37);4-10,21H,11-12H2,1-3H3,(H,29,36)(H,30,35)/t22-;21-/m00/s1
• InChIKey: JGKJGENKYQQLEF-RANJIIOLSA-N
• XLogP: 10.29
• TPSA: 219.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.12
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-1,3-dihydroisoindole-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)acetamide?

The IUPAC name of 5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-1,3-dihydroisoindole-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)acetamide (CID 158909073) is 5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-1,3-dihydroisoindole-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)acetamide.

What is the SMILES notation for 5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-1,3-dihydroisoindole-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)acetamide?

The canonical SMILES for 5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-1,3-dihydroisoindole-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc3c(c1)CN(C(N)=O)C3)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc3c(c1)CNC3=O)c1nnc(C)n1-2.

What is the InChIKey of 5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-1,3-dihydroisoindole-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)acetamide?

The InChIKey is JGKJGENKYQQLEF-RANJIIOLSA-N. The full InChI is InChI=1S/C28H26ClN7O2S.C27H23ClN6O2S/c1-14-15(2)39-27-24(14)25(17-4-7-20(29)8-5-17)32-22(26-34-33-16(3)36(26)27)11-23(37)31-21-9-6-18-12-35(28(30)38)13-19(18)10-21;1-13-14(2)37-27-23(13)24(16-4-6-18(28)7-5-16)31-21(25-33-32-15(3)34(25)27)11-22(35)30-19-8-9-20-17(10-19)12-29-26(20)36/h4-10,22H,11-13H2,1-3H3,(H2,30,38)(H,31,37);4-10,21H,11-12H2,1-3H3,(H,29,36)(H,30,35)/t22-;21-/m00/s1.

What are the key properties of 5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-1,3-dihydroisoindole-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)acetamide?

5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-1,3-dihydroisoindole-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)acetamide has a molecular weight of 1091.12 g/mol, XLogP of 10.29, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-1,3-dihydroisoindole-2-carboxamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-oxo-2,3-dihydroisoindol-5-yl)acetamide is sourced from PubChem (CID 158909073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).