2-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)phenyl]-1,3-benzoxazole

C37H22N2O2S — CID 141328800

IUPAC2-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2[nH]c(-c3ccc(-c4nc5ccccc5o4)c(-c4cc5ccccc5s4)c3-c3cc4ccccc4o3)cc2c1
InChIInChI=1S/C37H22N2O2S/c1-4-12-27-22(9-1)19-29(38-27)25-17-18-26(37-39-28-13-5-7-15-31(28)41-37)36(34-21-24-11-3-8-16-33(24)42-34)35(25)32-20-23-10-2-6-14-30(23)40-32/h1-21,38H
InChIKeyUZTWOAFPZAADLN-UHFFFAOYSA-N
MW558.66 g/mol
LogP10.94
Rot. Bonds4

About 2-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)phenyl]-1,3-benzoxazole

2-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)phenyl]-1,3-benzoxazole (PubChem CID 141328800) has the molecular formula C37H22N2O2S and a molecular weight of 558.66 g/mol. Its IUPAC name is 2-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)phenyl]-1,3-benzoxazole
PubChem CID141328800
Molecular FormulaC37H22N2O2S
Molecular Weight558.66 g/mol
Exact Mass558.14
IUPAC Name2-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2[nH]c(-c3ccc(-c4nc5ccccc5o4)c(-c4cc5ccccc5s4)c3-c3cc4ccccc4o3)cc2c1
InChIInChI=1S/C37H22N2O2S/c1-4-12-27-22(9-1)19-29(38-27)25-17-18-26(37-39-28-13-5-7-15-31(28)41-37)36(34-21-24-11-3-8-16-33(24)42-34)35(25)32-20-23-10-2-6-14-30(23)40-32/h1-21,38H
InChIKeyUZTWOAFPZAADLN-UHFFFAOYSA-N
XLogP10.94
TPSA54.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.66
LogP ≤ 510.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)phenyl]-1,3-benzoxazole (CID 141328800) is 2-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)phenyl]-1,3-benzoxazole is c1ccc2[nH]c(-c3ccc(-c4nc5ccccc5o4)c(-c4cc5ccccc5s4)c3-c3cc4ccccc4o3)cc2c1.
What is the InChIKey of 2-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)phenyl]-1,3-benzoxazole?
The InChIKey is UZTWOAFPZAADLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N2O2S/c1-4-12-27-22(9-1)19-29(38-27)25-17-18-26(37-39-28-13-5-7-15-31(28)41-37)36(34-21-24-11-3-8-16-33(24)42-34)35(25)32-20-23-10-2-6-14-30(23)40-32/h1-21,38H.
What are the key properties of 2-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)phenyl]-1,3-benzoxazole?
2-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)phenyl]-1,3-benzoxazole has a molecular weight of 558.66 g/mol, XLogP of 10.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 141328800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).