5-[6-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethylamino]-3-pyridinyl]-1,3-dihydroinden-2-one;sulfane

C40H43ClN6O4S2 — CID 159307361

About 5-[6-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethylamino]-3-pyridinyl]-1,3-dihydroinden-2-one;sulfane

5-[6-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethylamino]-3-pyridinyl]-1,3-dihydroinden-2-one;sulfane (PubChem CID 159307361) has the molecular formula C40H43ClN6O4S2 and a molecular weight of 771.41 g/mol. Its IUPAC name is 5-[6-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethylamino]-3-pyridinyl]-1,3-dihydroinden-2-one;sulfane.

Molecular Properties

• Compound Name: 5-[6-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethylamino]-3-pyridinyl]-1,3-dihydroinden-2-one;sulfane
• PubChem CID: 159307361
• Molecular Formula: C40H43ClN6O4S2
• Molecular Weight: 771.41 g/mol
• Exact Mass: 770.25
• IUPAC Name: 5-[6-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethylamino]-3-pyridinyl]-1,3-dihydroinden-2-one;sulfane
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CCCOCCOCCNc1ccc(-c3ccc4c(c3)CC(=O)C4)cn1)c1nnc(C)n1-2.S
• InChI: InChI=1S/C40H41ClN6O4S.H2S/c1-24-25(2)52-40-37(24)38(27-8-11-32(41)12-9-27)44-35(39-46-45-26(3)47(39)40)22-33(48)5-4-15-50-17-18-51-16-14-42-36-13-10-30(23-43-36)28-6-7-29-20-34(49)21-31(29)19-28;/h6-13,19,23,35H,4-5,14-18,20-22H2,1-3H3,(H,42,43);1H2/t35-;/m0./s1
• InChIKey: LCBXCBOGLPGCCG-XLQCLRHOSA-N
• XLogP: 7.53
• TPSA: 120.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.41
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethylamino]-3-pyridinyl]-1,3-dihydroinden-2-one;sulfane?

The IUPAC name of 5-[6-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethylamino]-3-pyridinyl]-1,3-dihydroinden-2-one;sulfane (CID 159307361) is 5-[6-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethylamino]-3-pyridinyl]-1,3-dihydroinden-2-one;sulfane.

What is the SMILES notation for 5-[6-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethylamino]-3-pyridinyl]-1,3-dihydroinden-2-one;sulfane?

The canonical SMILES for 5-[6-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethylamino]-3-pyridinyl]-1,3-dihydroinden-2-one;sulfane is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CCCOCCOCCNc1ccc(-c3ccc4c(c3)CC(=O)C4)cn1)c1nnc(C)n1-2.S.

What is the InChIKey of 5-[6-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethylamino]-3-pyridinyl]-1,3-dihydroinden-2-one;sulfane?

The InChIKey is LCBXCBOGLPGCCG-XLQCLRHOSA-N. The full InChI is InChI=1S/C40H41ClN6O4S.H2S/c1-24-25(2)52-40-37(24)38(27-8-11-32(41)12-9-27)44-35(39-46-45-26(3)47(39)40)22-33(48)5-4-15-50-17-18-51-16-14-42-36-13-10-30(23-43-36)28-6-7-29-20-34(49)21-31(29)19-28;/h6-13,19,23,35H,4-5,14-18,20-22H2,1-3H3,(H,42,43);1H2/t35-;/m0./s1.

What are the key properties of 5-[6-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethylamino]-3-pyridinyl]-1,3-dihydroinden-2-one;sulfane?

5-[6-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethylamino]-3-pyridinyl]-1,3-dihydroinden-2-one;sulfane has a molecular weight of 771.41 g/mol, XLogP of 7.53, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[2-[2-[5-[(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]-4-oxopentoxy]ethoxy]ethylamino]-3-pyridinyl]-1,3-dihydroinden-2-one;sulfane is sourced from PubChem (CID 159307361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).