6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-7-(1H-pyrrol-2-yl)-1,3-benzoxazole

C42H23N3O3S2 — CID 141151183

IUPAC6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-7-(1H-pyrrol-2-yl)-1,3-benzoxazole
SMILESc1c[nH]c(-c2c(-c3cc4ccccc4o3)c(-c3cc4ccccc4s3)c(-c3cc4ccccc4s3)c3nc(-c4nc5ccccc5o4)oc23)c1
InChIInChI=1S/C42H23N3O3S2/c1-5-15-28-23(10-1)20-30(46-28)36-35(27-14-9-19-43-27)40-39(45-42(48-40)41-44-26-13-4-6-16-29(26)47-41)38(34-22-25-12-3-8-18-32(25)50-34)37(36)33-21-24-11-2-7-17-31(24)49-33/h1-22,43H
InChIKeySEYSDUJOOHEMMN-UHFFFAOYSA-N
MW681.80 g/mol
LogP12.81
Rot. Bonds5

About 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-7-(1H-pyrrol-2-yl)-1,3-benzoxazole

6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-7-(1H-pyrrol-2-yl)-1,3-benzoxazole (PubChem CID 141151183) has the molecular formula C42H23N3O3S2 and a molecular weight of 681.80 g/mol. Its IUPAC name is 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-7-(1H-pyrrol-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-7-(1H-pyrrol-2-yl)-1,3-benzoxazole
PubChem CID141151183
Molecular FormulaC42H23N3O3S2
Molecular Weight681.80 g/mol
Exact Mass681.12
IUPAC Name6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-7-(1H-pyrrol-2-yl)-1,3-benzoxazole
SMILESc1c[nH]c(-c2c(-c3cc4ccccc4o3)c(-c3cc4ccccc4s3)c(-c3cc4ccccc4s3)c3nc(-c4nc5ccccc5o4)oc23)c1
InChIInChI=1S/C42H23N3O3S2/c1-5-15-28-23(10-1)20-30(46-28)36-35(27-14-9-19-43-27)40-39(45-42(48-40)41-44-26-13-4-6-16-29(26)47-41)38(34-22-25-12-3-8-18-32(25)50-34)37(36)33-21-24-11-2-7-17-31(24)49-33/h1-22,43H
InChIKeySEYSDUJOOHEMMN-UHFFFAOYSA-N
XLogP12.81
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.80
LogP ≤ 512.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-7-(1H-pyrrol-2-yl)-1,3-benzoxazole with MolForge

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Related Compounds

2-[3-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-7-(1H-inden-1-yl)-4-(1H-indol-2-yl)quinolin-6-yl]-1,3-oxazole
CID 53651180
7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole
CID 90928440
6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-7-isoquinolin-1-yl-1,3-benzoxazol-4-ol
CID 140968610
2-[6-(1-benzothiophen-2-yl)-7-dibenzothiophen-1-yl-5-(furan-2-yl)-8-(1H-indol-2-yl)-3,4-diphenyl-9H-carbazol-2-yl]-1,3-benzoxazole
CID 140998492
2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole
CID 141036197
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
5-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-6-(furan-2-yl)-2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-1H-indole
CID 141178228
5-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]-1,3-bis(1-benzothiophen-2-yl)-4-(2H-isoindol-1-yl)indazole
CID 141186216
2-(1-benzofuran-2-yl)-3-[5-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-3-(2H-isoindol-1-yl)-2-benzothiophen-4-yl]-1H-indole
CID 141186218
1,2-bis(1-benzofuran-2-yl)-3-[1-(1-benzothiophen-2-yl)-3-(2H-isoindol-1-yl)-2-benzothiophen-4-yl]indole
CID 141186222
4-[5-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-6-(1,3-benzoxazol-2-yl)-3-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)phenyl]-1,2,3-benzoxadiazole
CID 141325134
6-(1-Benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole
CID 141399001

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-7-(1H-pyrrol-2-yl)-1,3-benzoxazole?
The IUPAC name of 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-7-(1H-pyrrol-2-yl)-1,3-benzoxazole (CID 141151183) is 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-7-(1H-pyrrol-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-7-(1H-pyrrol-2-yl)-1,3-benzoxazole?
The canonical SMILES for 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-7-(1H-pyrrol-2-yl)-1,3-benzoxazole is c1c[nH]c(-c2c(-c3cc4ccccc4o3)c(-c3cc4ccccc4s3)c(-c3cc4ccccc4s3)c3nc(-c4nc5ccccc5o4)oc23)c1.
What is the InChIKey of 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-7-(1H-pyrrol-2-yl)-1,3-benzoxazole?
The InChIKey is SEYSDUJOOHEMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N3O3S2/c1-5-15-28-23(10-1)20-30(46-28)36-35(27-14-9-19-43-27)40-39(45-42(48-40)41-44-26-13-4-6-16-29(26)47-41)38(34-22-25-12-3-8-18-32(25)50-34)37(36)33-21-24-11-2-7-17-31(24)49-33/h1-22,43H.
What are the key properties of 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-7-(1H-pyrrol-2-yl)-1,3-benzoxazole?
6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-7-(1H-pyrrol-2-yl)-1,3-benzoxazole has a molecular weight of 681.80 g/mol, XLogP of 12.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-7-(1H-pyrrol-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 141151183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).