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]-3-pyridinyl]-1,3-dihydroinden-2-one;sulfane

C48H51ClN6O6S2 — CID 159649947

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]-3-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]-3-pyridinyl]-1,3-dihydroinden-2-one;sulfane (PubChem CID 159649947) 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]-3-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]-3-pyridinyl]-1,3-dihydroinden-2-one;sulfane
• PubChem CID: 159649947
• 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]-3-pyridinyl]-1,3-dihydroinden-2-one;sulfane
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Cc1ccc(OCCOCCOCCOCCNc3ncccc3-c3ccc4c(c3)CC(=O)C4)cc1)c1nnc(C)n1-2.S
• InChI: InChI=1S/C48H49ClN6O6S.H2S/c1-30-31(2)62-48-44(30)45(34-10-12-38(49)13-11-34)52-43(47-54-53-32(3)55(47)48)29-39(56)25-33-6-14-41(15-7-33)61-24-23-60-22-21-59-20-19-58-18-17-51-46-42(5-4-16-50-46)36-9-8-35-27-40(57)28-37(35)26-36;/h4-16,26,43H,17-25,27-29H2,1-3H3,(H,50,51);1H2/t43-;/m0./s1
• InChIKey: MRKVWNZOOZCFKL-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]-3-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]-3-pyridinyl]-1,3-dihydroinden-2-one;sulfane (CID 159649947) 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]-3-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]-3-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]-3-pyridinyl]-1,3-dihydroinden-2-one;sulfane is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Cc1ccc(OCCOCCOCCOCCNc3ncccc3-c3ccc4c(c3)CC(=O)C4)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]-3-pyridinyl]-1,3-dihydroinden-2-one;sulfane?

The InChIKey is MRKVWNZOOZCFKL-SXWPEPABSA-N. The full InChI is InChI=1S/C48H49ClN6O6S.H2S/c1-30-31(2)62-48-44(30)45(34-10-12-38(49)13-11-34)52-43(47-54-53-32(3)55(47)48)29-39(56)25-33-6-14-41(15-7-33)61-24-23-60-22-21-59-20-19-58-18-17-51-46-42(5-4-16-50-46)36-9-8-35-27-40(57)28-37(35)26-36;/h4-16,26,43H,17-25,27-29H2,1-3H3,(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]-3-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]-3-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]-3-pyridinyl]-1,3-dihydroinden-2-one;sulfane is sourced from PubChem (CID 159649947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).