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-[4-[2-[2-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane

C46H49ClN8O6S2 — CID 157353535

About 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-[4-[2-[2-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane

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-[4-[2-[2-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane (PubChem CID 157353535) has the molecular formula C46H49ClN8O6S2 and a molecular weight of 909.53 g/mol. Its IUPAC name is 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-[4-[2-[2-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane.

Molecular Properties

• Compound Name: 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-[4-[2-[2-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane
• PubChem CID: 157353535
• Molecular Formula: C46H49ClN8O6S2
• Molecular Weight: 909.53 g/mol
• Exact Mass: 908.29
• IUPAC Name: 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-[4-[2-[2-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OCCOCCOCCOCCNc3ncccc3-c3ccc4c(c3)CC(=O)N4)cc1)c1nnc(C)n1-2.S
• InChI: InChI=1S/C46H47ClN8O6S.H2S/c1-28-29(2)62-46-42(28)43(31-6-9-34(47)10-7-31)52-39(45-54-53-30(3)55(45)46)27-41(57)50-35-11-13-36(14-12-35)61-24-23-60-22-21-59-20-19-58-18-17-49-44-37(5-4-16-48-44)32-8-15-38-33(25-32)26-40(56)51-38;/h4-16,25,39H,17-24,26-27H2,1-3H3,(H,48,49)(H,50,57)(H,51,56);1H2/t39-;/m0./s1
• InChIKey: BHUSSKRNTQXKNK-UFUJWDBKSA-N
• XLogP: 8.04
• TPSA: 163.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.53
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-[4-[2-[2-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane?

The IUPAC name of 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-[4-[2-[2-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane (CID 157353535) is 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-[4-[2-[2-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane.

What is the SMILES notation for 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-[4-[2-[2-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane?

The canonical SMILES for 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-[4-[2-[2-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OCCOCCOCCOCCNc3ncccc3-c3ccc4c(c3)CC(=O)N4)cc1)c1nnc(C)n1-2.S.

What is the InChIKey of 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-[4-[2-[2-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane?

The InChIKey is BHUSSKRNTQXKNK-UFUJWDBKSA-N. The full InChI is InChI=1S/C46H47ClN8O6S.H2S/c1-28-29(2)62-46-42(28)43(31-6-9-34(47)10-7-31)52-39(45-54-53-30(3)55(45)46)27-41(57)50-35-11-13-36(14-12-35)61-24-23-60-22-21-59-20-19-58-18-17-49-44-37(5-4-16-48-44)32-8-15-38-33(25-32)26-40(56)51-38;/h4-16,25,39H,17-24,26-27H2,1-3H3,(H,48,49)(H,50,57)(H,51,56);1H2/t39-;/m0./s1.

What are the key properties of 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-[4-[2-[2-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane?

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-[4-[2-[2-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane has a molecular weight of 909.53 g/mol, XLogP of 8.04, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[4-[2-[2-[2-[2-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetamide;sulfane is sourced from PubChem (CID 157353535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).