3-[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]-4-methyl-3-pyridinyl]-5,7-dihydrocyclopenta[b]pyridin-6-one;sulfane

C48H52ClN7O6S2 — CID 158807339

About 3-[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]-4-methyl-3-pyridinyl]-5,7-dihydrocyclopenta[b]pyridin-6-one;sulfane

3-[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]-4-methyl-3-pyridinyl]-5,7-dihydrocyclopenta[b]pyridin-6-one;sulfane (PubChem CID 158807339) has the molecular formula C48H52ClN7O6S2 and a molecular weight of 922.57 g/mol. Its IUPAC name is 3-[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]-4-methyl-3-pyridinyl]-5,7-dihydrocyclopenta[b]pyridin-6-one;sulfane.

Molecular Properties

• Compound Name: 3-[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]-4-methyl-3-pyridinyl]-5,7-dihydrocyclopenta[b]pyridin-6-one;sulfane
• PubChem CID: 158807339
• Molecular Formula: C48H52ClN7O6S2
• Molecular Weight: 922.57 g/mol
• Exact Mass: 921.31
• IUPAC Name: 3-[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]-4-methyl-3-pyridinyl]-5,7-dihydrocyclopenta[b]pyridin-6-one;sulfane
• SMILES: Cc1cc(NCCOCCOCCOCCOc2ccc(CC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)ncc1-c1cnc2c(c1)CC(=O)C2.S
• InChI: InChI=1S/C48H50ClN7O6S.H2S/c1-29-21-44(52-28-41(29)36-23-35-24-39(58)25-42(35)51-27-36)50-13-14-59-15-16-60-17-18-61-19-20-62-40-11-5-33(6-12-40)22-38(57)26-43-47-55-54-32(4)56(47)48-45(30(2)31(3)63-48)46(53-43)34-7-9-37(49)10-8-34;/h5-12,21,23,27-28,43H,13-20,22,24-26H2,1-4H3,(H,50,52);1H2/t43-;/m0./s1
• InChIKey: IUFYELOCWQOOOX-SXWPEPABSA-N
• XLogP: 8.09
• TPSA: 151.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.57
LogP ≤ 5	8.09
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 3-[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]-4-methyl-3-pyridinyl]-5,7-dihydrocyclopenta[b]pyridin-6-one;sulfane?

The IUPAC name of 3-[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]-4-methyl-3-pyridinyl]-5,7-dihydrocyclopenta[b]pyridin-6-one;sulfane (CID 158807339) is 3-[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]-4-methyl-3-pyridinyl]-5,7-dihydrocyclopenta[b]pyridin-6-one;sulfane.

What is the SMILES notation for 3-[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]-4-methyl-3-pyridinyl]-5,7-dihydrocyclopenta[b]pyridin-6-one;sulfane?

The canonical SMILES for 3-[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]-4-methyl-3-pyridinyl]-5,7-dihydrocyclopenta[b]pyridin-6-one;sulfane is Cc1cc(NCCOCCOCCOCCOc2ccc(CC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)ncc1-c1cnc2c(c1)CC(=O)C2.S.

What is the InChIKey of 3-[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]-4-methyl-3-pyridinyl]-5,7-dihydrocyclopenta[b]pyridin-6-one;sulfane?

The InChIKey is IUFYELOCWQOOOX-SXWPEPABSA-N. The full InChI is InChI=1S/C48H50ClN7O6S.H2S/c1-29-21-44(52-28-41(29)36-23-35-24-39(58)25-42(35)51-27-36)50-13-14-59-15-16-60-17-18-61-19-20-62-40-11-5-33(6-12-40)22-38(57)26-43-47-55-54-32(4)56(47)48-45(30(2)31(3)63-48)46(53-43)34-7-9-37(49)10-8-34;/h5-12,21,23,27-28,43H,13-20,22,24-26H2,1-4H3,(H,50,52);1H2/t43-;/m0./s1.

What are the key properties of 3-[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]-4-methyl-3-pyridinyl]-5,7-dihydrocyclopenta[b]pyridin-6-one;sulfane?

3-[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]-4-methyl-3-pyridinyl]-5,7-dihydrocyclopenta[b]pyridin-6-one;sulfane has a molecular weight of 922.57 g/mol, XLogP of 8.09, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]-4-methyl-3-pyridinyl]-5,7-dihydrocyclopenta[b]pyridin-6-one;sulfane is sourced from PubChem (CID 158807339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).