6-[2-[2-[2-[2-[4-[3-[(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]-2-oxopropyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroinden-5-yl)pyridine-2-carbonitrile;sulfane

C49H50ClN7O6S2 — CID 159936801

About 6-[2-[2-[2-[2-[4-[3-[(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]-2-oxopropyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroinden-5-yl)pyridine-2-carbonitrile;sulfane

6-[2-[2-[2-[2-[4-[3-[(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]-2-oxopropyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroinden-5-yl)pyridine-2-carbonitrile;sulfane (PubChem CID 159936801) has the molecular formula C49H50ClN7O6S2 and a molecular weight of 932.57 g/mol. Its IUPAC name is 6-[2-[2-[2-[2-[4-[3-[(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]-2-oxopropyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroinden-5-yl)pyridine-2-carbonitrile;sulfane.

Molecular Properties

• Compound Name: 6-[2-[2-[2-[2-[4-[3-[(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]-2-oxopropyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroinden-5-yl)pyridine-2-carbonitrile;sulfane
• PubChem CID: 159936801
• Molecular Formula: C49H50ClN7O6S2
• Molecular Weight: 932.57 g/mol
• Exact Mass: 931.30
• IUPAC Name: 6-[2-[2-[2-[2-[4-[3-[(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]-2-oxopropyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroinden-5-yl)pyridine-2-carbonitrile;sulfane
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Cc1ccc(OCCOCCOCCOCCNc3ccc(-c4ccc5c(c4)CC(=O)C5)c(C#N)n3)cc1)c1nnc(C)n1-2.S
• InChI: InChI=1S/C49H48ClN7O6S.H2S/c1-30-31(2)64-49-46(30)47(34-8-10-38(50)11-9-34)54-43(48-56-55-32(3)57(48)49)28-39(58)24-33-4-12-41(13-5-33)63-23-22-62-21-20-61-19-18-60-17-16-52-45-15-14-42(44(29-51)53-45)36-7-6-35-26-40(59)27-37(35)25-36;/h4-15,25,43H,16-24,26-28H2,1-3H3,(H,52,53);1H2/t43-;/m0./s1
• InChIKey: OAIVHRASDATXBK-SXWPEPABSA-N
• XLogP: 8.26
• TPSA: 162.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.57
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[2-[2-[4-[3-[(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]-2-oxopropyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroinden-5-yl)pyridine-2-carbonitrile;sulfane?

The IUPAC name of 6-[2-[2-[2-[2-[4-[3-[(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]-2-oxopropyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroinden-5-yl)pyridine-2-carbonitrile;sulfane (CID 159936801) is 6-[2-[2-[2-[2-[4-[3-[(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]-2-oxopropyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroinden-5-yl)pyridine-2-carbonitrile;sulfane.

What is the SMILES notation for 6-[2-[2-[2-[2-[4-[3-[(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]-2-oxopropyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroinden-5-yl)pyridine-2-carbonitrile;sulfane?

The canonical SMILES for 6-[2-[2-[2-[2-[4-[3-[(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]-2-oxopropyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroinden-5-yl)pyridine-2-carbonitrile;sulfane is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Cc1ccc(OCCOCCOCCOCCNc3ccc(-c4ccc5c(c4)CC(=O)C5)c(C#N)n3)cc1)c1nnc(C)n1-2.S.

What is the InChIKey of 6-[2-[2-[2-[2-[4-[3-[(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]-2-oxopropyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroinden-5-yl)pyridine-2-carbonitrile;sulfane?

The InChIKey is OAIVHRASDATXBK-SXWPEPABSA-N. The full InChI is InChI=1S/C49H48ClN7O6S.H2S/c1-30-31(2)64-49-46(30)47(34-8-10-38(50)11-9-34)54-43(48-56-55-32(3)57(48)49)28-39(58)24-33-4-12-41(13-5-33)63-23-22-62-21-20-61-19-18-60-17-16-52-45-15-14-42(44(29-51)53-45)36-7-6-35-26-40(59)27-37(35)25-36;/h4-15,25,43H,16-24,26-28H2,1-3H3,(H,52,53);1H2/t43-;/m0./s1.

What are the key properties of 6-[2-[2-[2-[2-[4-[3-[(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]-2-oxopropyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroinden-5-yl)pyridine-2-carbonitrile;sulfane?

6-[2-[2-[2-[2-[4-[3-[(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]-2-oxopropyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroinden-5-yl)pyridine-2-carbonitrile;sulfane has a molecular weight of 932.57 g/mol, XLogP of 8.26, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[2-[2-[4-[3-[(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]-2-oxopropyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-oxo-1,3-dihydroinden-5-yl)pyridine-2-carbonitrile;sulfane is sourced from PubChem (CID 159936801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).