5-[2-[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]-4-pyridinyl]-1,3-dihydroinden-2-one;sulfane

C48H51ClN6O6S2 — CID 158289658

About 5-[2-[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]-4-pyridinyl]-1,3-dihydroinden-2-one;sulfane

5-[2-[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]-4-pyridinyl]-1,3-dihydroinden-2-one;sulfane (PubChem CID 158289658) has the molecular formula C48H51ClN6O6S2 and a molecular weight of 907.56 g/mol. Its IUPAC name is 5-[2-[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]-4-pyridinyl]-1,3-dihydroinden-2-one;sulfane.

Molecular Properties

• Compound Name: 5-[2-[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]-4-pyridinyl]-1,3-dihydroinden-2-one;sulfane
• PubChem CID: 158289658
• Molecular Formula: C48H51ClN6O6S2
• Molecular Weight: 907.56 g/mol
• Exact Mass: 906.30
• IUPAC Name: 5-[2-[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]-4-pyridinyl]-1,3-dihydroinden-2-one;sulfane
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Cc1ccc(OCCOCCOCCOCCNc3cc(-c4ccc5c(c4)CC(=O)C5)ccn3)cc1)c1nnc(C)n1-2.S
• InChI: InChI=1S/C48H49ClN6O6S.H2S/c1-30-31(2)62-48-45(30)46(34-8-10-39(49)11-9-34)52-43(47-54-53-32(3)55(47)48)29-40(56)24-33-4-12-42(13-5-33)61-23-22-60-21-20-59-19-18-58-17-16-51-44-28-37(14-15-50-44)35-6-7-36-26-41(57)27-38(36)25-35;/h4-15,25,28,43H,16-24,26-27,29H2,1-3H3,(H,50,51);1H2/t43-;/m0./s1
• InChIKey: GLEYDKKJIDPNAF-SXWPEPABSA-N
• XLogP: 8.38
• TPSA: 139.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.56
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
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 5-[2-[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]-4-pyridinyl]-1,3-dihydroinden-2-one;sulfane?

The IUPAC name of 5-[2-[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]-4-pyridinyl]-1,3-dihydroinden-2-one;sulfane (CID 158289658) is 5-[2-[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]-4-pyridinyl]-1,3-dihydroinden-2-one;sulfane.

What is the SMILES notation for 5-[2-[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]-4-pyridinyl]-1,3-dihydroinden-2-one;sulfane?

The canonical SMILES for 5-[2-[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]-4-pyridinyl]-1,3-dihydroinden-2-one;sulfane is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Cc1ccc(OCCOCCOCCOCCNc3cc(-c4ccc5c(c4)CC(=O)C5)ccn3)cc1)c1nnc(C)n1-2.S.

What is the InChIKey of 5-[2-[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]-4-pyridinyl]-1,3-dihydroinden-2-one;sulfane?

The InChIKey is GLEYDKKJIDPNAF-SXWPEPABSA-N. The full InChI is InChI=1S/C48H49ClN6O6S.H2S/c1-30-31(2)62-48-45(30)46(34-8-10-39(49)11-9-34)52-43(47-54-53-32(3)55(47)48)29-40(56)24-33-4-12-42(13-5-33)61-23-22-60-21-20-59-19-18-58-17-16-51-44-28-37(14-15-50-44)35-6-7-36-26-41(57)27-38(36)25-35;/h4-15,25,28,43H,16-24,26-27,29H2,1-3H3,(H,50,51);1H2/t43-;/m0./s1.

What are the key properties of 5-[2-[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]-4-pyridinyl]-1,3-dihydroinden-2-one;sulfane?

5-[2-[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]-4-pyridinyl]-1,3-dihydroinden-2-one;sulfane has a molecular weight of 907.56 g/mol, XLogP of 8.38, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[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]-4-pyridinyl]-1,3-dihydroinden-2-one;sulfane is sourced from PubChem (CID 158289658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).