6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-7-isoquinolin-1-yl-1,3-benzoxazol-4-ol

C40H23N3O3S — CID 140968610

IUPAC6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-7-isoquinolin-1-yl-1,3-benzoxazol-4-ol
SMILESOc1c(-c2cc3ccccc3s2)c(-c2cc3ccccc3o2)c(-c2nccc3ccccc23)c2oc(-c3cc4ccccc4[nH]3)nc12
InChIInChI=1S/C40H23N3O3S/c44-38-34(32-21-25-12-4-8-16-31(25)47-32)33(30-20-24-11-3-7-15-29(24)45-30)35(36-26-13-5-1-9-22(26)17-18-41-36)39-37(38)43-40(46-39)28-19-23-10-2-6-14-27(23)42-28/h1-21,42,44H
InChIKeyYOLQBWMVICOIFZ-UHFFFAOYSA-N
MW625.71 g/mol
LogP11.19
Rot. Bonds4

About 6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-7-isoquinolin-1-yl-1,3-benzoxazol-4-ol

6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-7-isoquinolin-1-yl-1,3-benzoxazol-4-ol (PubChem CID 140968610) has the molecular formula C40H23N3O3S and a molecular weight of 625.71 g/mol. Its IUPAC name is 6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-7-isoquinolin-1-yl-1,3-benzoxazol-4-ol.

Molecular Properties

Compound Name6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-7-isoquinolin-1-yl-1,3-benzoxazol-4-ol
PubChem CID140968610
Molecular FormulaC40H23N3O3S
Molecular Weight625.71 g/mol
Exact Mass625.15
IUPAC Name6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-7-isoquinolin-1-yl-1,3-benzoxazol-4-ol
SMILESOc1c(-c2cc3ccccc3s2)c(-c2cc3ccccc3o2)c(-c2nccc3ccccc23)c2oc(-c3cc4ccccc4[nH]3)nc12
InChIInChI=1S/C40H23N3O3S/c44-38-34(32-21-25-12-4-8-16-31(25)47-32)33(30-20-24-11-3-7-15-29(24)45-30)35(36-26-13-5-1-9-22(26)17-18-41-36)39-37(38)43-40(46-39)28-19-23-10-2-6-14-27(23)42-28/h1-21,42,44H
InChIKeyYOLQBWMVICOIFZ-UHFFFAOYSA-N
XLogP11.19
TPSA88.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.71
LogP ≤ 511.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-7-isoquinolin-1-yl-1,3-benzoxazol-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
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
4-[4-[3-Tert-butyl-5-[2-(2,2-dimethylpropyl)thieno[2,3-c]pyridin-7-yl]benzene-6-id-1-yl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol;platinum
CID 176584120
4-[4-[3-Tert-butyl-5-[2-(2,2-dimethylpropyl)thieno[2,3-c]pyridin-7-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol
CID 176584121

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-7-isoquinolin-1-yl-1,3-benzoxazol-4-ol?
The IUPAC name of 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) is 6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-7-isoquinolin-1-yl-1,3-benzoxazol-4-ol.
What is the SMILES notation for 6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-7-isoquinolin-1-yl-1,3-benzoxazol-4-ol?
The canonical SMILES for 6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-7-isoquinolin-1-yl-1,3-benzoxazol-4-ol is Oc1c(-c2cc3ccccc3s2)c(-c2cc3ccccc3o2)c(-c2nccc3ccccc23)c2oc(-c3cc4ccccc4[nH]3)nc12.
What is the InChIKey of 6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-7-isoquinolin-1-yl-1,3-benzoxazol-4-ol?
The InChIKey is YOLQBWMVICOIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3O3S/c44-38-34(32-21-25-12-4-8-16-31(25)47-32)33(30-20-24-11-3-7-15-29(24)45-30)35(36-26-13-5-1-9-22(26)17-18-41-36)39-37(38)43-40(46-39)28-19-23-10-2-6-14-27(23)42-28/h1-21,42,44H.
What are the key properties of 6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-7-isoquinolin-1-yl-1,3-benzoxazol-4-ol?
6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-7-isoquinolin-1-yl-1,3-benzoxazol-4-ol has a molecular weight of 625.71 g/mol, XLogP of 11.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-7-isoquinolin-1-yl-1,3-benzoxazol-4-ol is sourced from PubChem (CID 140968610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).