2-(1-benzofuran-2-yl)-6-(dithiin-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5,7,8-trithiophen-2-ylquinoline

C48H28N4OS5 — CID 141387526

About 2-(1-benzofuran-2-yl)-6-(dithiin-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5,7,8-trithiophen-2-ylquinoline

2-(1-benzofuran-2-yl)-6-(dithiin-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5,7,8-trithiophen-2-ylquinoline (PubChem CID 141387526) has the molecular formula C48H28N4OS5 and a molecular weight of 837.11 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-6-(dithiin-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5,7,8-trithiophen-2-ylquinoline.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-6-(dithiin-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5,7,8-trithiophen-2-ylquinoline
• PubChem CID: 141387526
• Molecular Formula: C48H28N4OS5
• Molecular Weight: 837.11 g/mol
• Exact Mass: 836.09
• IUPAC Name: 2-(1-benzofuran-2-yl)-6-(dithiin-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5,7,8-trithiophen-2-ylquinoline
• SMILES: C1=CSSC(c2c(-c3cccs3)c(-c3cccs3)c3nc(-c4cc5ccccc5o4)c(-c4n[nH]c5ccccc45)c(-c4cc5ccccc5[nH]4)c3c2-c2cccs2)=C1
• InChI: InChI=1S/C48H28N4OS5/c1-4-14-30-27(11-1)25-32(49-30)39-44-41(36-18-8-22-55-36)42(38-20-10-24-57-58-38)40(35-17-7-21-54-35)43(37-19-9-23-56-37)48(44)50-47(34-26-28-12-2-6-16-33(28)53-34)45(39)46-29-13-3-5-15-31(29)51-52-46/h1-26,49H,(H,51,52)
• InChIKey: JZTYIHDWLCIDST-UHFFFAOYSA-N
• XLogP: 15.77
• TPSA: 70.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.11
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-6-(dithiin-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5,7,8-trithiophen-2-ylquinoline?

The IUPAC name of 2-(1-benzofuran-2-yl)-6-(dithiin-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5,7,8-trithiophen-2-ylquinoline (CID 141387526) is 2-(1-benzofuran-2-yl)-6-(dithiin-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5,7,8-trithiophen-2-ylquinoline.

What is the SMILES notation for 2-(1-benzofuran-2-yl)-6-(dithiin-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5,7,8-trithiophen-2-ylquinoline?

The canonical SMILES for 2-(1-benzofuran-2-yl)-6-(dithiin-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5,7,8-trithiophen-2-ylquinoline is C1=CSSC(c2c(-c3cccs3)c(-c3cccs3)c3nc(-c4cc5ccccc5o4)c(-c4n[nH]c5ccccc45)c(-c4cc5ccccc5[nH]4)c3c2-c2cccs2)=C1.

What is the InChIKey of 2-(1-benzofuran-2-yl)-6-(dithiin-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5,7,8-trithiophen-2-ylquinoline?

The InChIKey is JZTYIHDWLCIDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4OS5/c1-4-14-30-27(11-1)25-32(49-30)39-44-41(36-18-8-22-55-36)42(38-20-10-24-57-58-38)40(35-17-7-21-54-35)43(37-19-9-23-56-37)48(44)50-47(34-26-28-12-2-6-16-33(28)53-34)45(39)46-29-13-3-5-15-31(29)51-52-46/h1-26,49H,(H,51,52).

What are the key properties of 2-(1-benzofuran-2-yl)-6-(dithiin-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5,7,8-trithiophen-2-ylquinoline?

2-(1-benzofuran-2-yl)-6-(dithiin-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5,7,8-trithiophen-2-ylquinoline has a molecular weight of 837.11 g/mol, XLogP of 15.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-6-(dithiin-3-yl)-3-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-5,7,8-trithiophen-2-ylquinoline is sourced from PubChem (CID 141387526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).