2-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-2-(1,3-oxazol-2-yl)-5-(1H-pyrrol-2-yl)-7-thiophen-2-yl-3H-1,3-benzoxazole

C42H26N4O3S2 — CID 141051885

About 2-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-2-(1,3-oxazol-2-yl)-5-(1H-pyrrol-2-yl)-7-thiophen-2-yl-3H-1,3-benzoxazole

2-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-2-(1,3-oxazol-2-yl)-5-(1H-pyrrol-2-yl)-7-thiophen-2-yl-3H-1,3-benzoxazole (PubChem CID 141051885) has the molecular formula C42H26N4O3S2 and a molecular weight of 698.83 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-2-(1,3-oxazol-2-yl)-5-(1H-pyrrol-2-yl)-7-thiophen-2-yl-3H-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-2-(1,3-oxazol-2-yl)-5-(1H-pyrrol-2-yl)-7-thiophen-2-yl-3H-1,3-benzoxazole
• PubChem CID: 141051885
• Molecular Formula: C42H26N4O3S2
• Molecular Weight: 698.83 g/mol
• Exact Mass: 698.14
• IUPAC Name: 2-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-2-(1,3-oxazol-2-yl)-5-(1H-pyrrol-2-yl)-7-thiophen-2-yl-3H-1,3-benzoxazole
• SMILES: c1c[nH]c(-c2c(-c3cc4ccccc4[nH]3)c3c(c(-c4cccs4)c2-c2cc4ccccc4s2)OC(c2cc4ccccc4o2)(c2ncco2)N3)c1
• InChI: InChI=1S/C42H26N4O3S2/c1-4-12-27-24(9-1)21-29(45-27)36-35(28-13-7-17-43-28)37(33-22-26-11-3-6-15-31(26)51-33)38(32-16-8-20-50-32)40-39(36)46-42(49-40,41-44-18-19-47-41)34-23-25-10-2-5-14-30(25)48-34/h1-23,43,45-46H
• InChIKey: PGPFCSYUXWOTCZ-UHFFFAOYSA-N
• XLogP: 11.88
• TPSA: 92.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.83
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-2-(1,3-oxazol-2-yl)-5-(1H-pyrrol-2-yl)-7-thiophen-2-yl-3H-1,3-benzoxazole?

The IUPAC name of 2-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-2-(1,3-oxazol-2-yl)-5-(1H-pyrrol-2-yl)-7-thiophen-2-yl-3H-1,3-benzoxazole (CID 141051885) is 2-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-2-(1,3-oxazol-2-yl)-5-(1H-pyrrol-2-yl)-7-thiophen-2-yl-3H-1,3-benzoxazole.

What is the SMILES notation for 2-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-2-(1,3-oxazol-2-yl)-5-(1H-pyrrol-2-yl)-7-thiophen-2-yl-3H-1,3-benzoxazole?

The canonical SMILES for 2-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-2-(1,3-oxazol-2-yl)-5-(1H-pyrrol-2-yl)-7-thiophen-2-yl-3H-1,3-benzoxazole is c1c[nH]c(-c2c(-c3cc4ccccc4[nH]3)c3c(c(-c4cccs4)c2-c2cc4ccccc4s2)OC(c2cc4ccccc4o2)(c2ncco2)N3)c1.

What is the InChIKey of 2-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-2-(1,3-oxazol-2-yl)-5-(1H-pyrrol-2-yl)-7-thiophen-2-yl-3H-1,3-benzoxazole?

The InChIKey is PGPFCSYUXWOTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4O3S2/c1-4-12-27-24(9-1)21-29(45-27)36-35(28-13-7-17-43-28)37(33-22-26-11-3-6-15-31(26)51-33)38(32-16-8-20-50-32)40-39(36)46-42(49-40,41-44-18-19-47-41)34-23-25-10-2-5-14-30(25)48-34/h1-23,43,45-46H.

What are the key properties of 2-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-2-(1,3-oxazol-2-yl)-5-(1H-pyrrol-2-yl)-7-thiophen-2-yl-3H-1,3-benzoxazole?

2-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-2-(1,3-oxazol-2-yl)-5-(1H-pyrrol-2-yl)-7-thiophen-2-yl-3H-1,3-benzoxazole has a molecular weight of 698.83 g/mol, XLogP of 11.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-2-(1,3-oxazol-2-yl)-5-(1H-pyrrol-2-yl)-7-thiophen-2-yl-3H-1,3-benzoxazole is sourced from PubChem (CID 141051885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).