3-[4-[(E)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(4-fluoro-2-methylphenyl)-1-benzothiophen-6-ol;2-(4-hydroxyphenyl)-3-[4-[(E)-2-(3-propylimidazol-4-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol;3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol

C84H69FN6O9S3 — CID 157110779

About 3-[4-[(E)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(4-fluoro-2-methylphenyl)-1-benzothiophen-6-ol;2-(4-hydroxyphenyl)-3-[4-[(E)-2-(3-propylimidazol-4-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol;3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol

3-[4-[(E)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(4-fluoro-2-methylphenyl)-1-benzothiophen-6-ol;2-(4-hydroxyphenyl)-3-[4-[(E)-2-(3-propylimidazol-4-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol;3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol (PubChem CID 157110779) has the molecular formula C84H69FN6O9S3 and a molecular weight of 1421.71 g/mol. Its IUPAC name is 3-[4-[(E)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(4-fluoro-2-methylphenyl)-1-benzothiophen-6-ol;2-(4-hydroxyphenyl)-3-[4-[(E)-2-(3-propylimidazol-4-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol;3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol.

Molecular Properties

• Compound Name: 3-[4-[(E)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(4-fluoro-2-methylphenyl)-1-benzothiophen-6-ol;2-(4-hydroxyphenyl)-3-[4-[(E)-2-(3-propylimidazol-4-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol;3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol
• PubChem CID: 157110779
• Molecular Formula: C84H69FN6O9S3
• Molecular Weight: 1421.71 g/mol
• Exact Mass: 1420.43
• IUPAC Name: 3-[4-[(E)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(4-fluoro-2-methylphenyl)-1-benzothiophen-6-ol;2-(4-hydroxyphenyl)-3-[4-[(E)-2-(3-propylimidazol-4-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol;3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol
• SMILES: CCCn1cncc1/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1.Cc1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/c2nnc(C3CC3)o2)cc1.Cc1nnc(/C=C/c2ccc(Oc3c(-c4ccccc4C(C)C)sc4cc(O)ccc34)cc2)o1
• InChI: InChI=1S/C28H21FN2O3S.2C28H24N2O3S/c1-16-14-19(29)7-11-22(16)27-26(23-12-8-20(32)15-24(23)35-27)33-21-9-2-17(3-10-21)4-13-25-30-31-28(34-25)18-5-6-18;1-17(2)22-6-4-5-7-23(22)28-27(24-14-11-20(31)16-25(24)34-28)33-21-12-8-19(9-13-21)10-15-26-30-29-18(3)32-26;1-2-15-30-18-29-17-21(30)8-3-19-4-12-24(13-5-19)33-27-25-14-11-23(32)16-26(25)34-28(27)20-6-9-22(31)10-7-20/h2-4,7-15,18,32H,5-6H2,1H3;4-17,31H,1-3H3;3-14,16-18,31-32H,2,15H2,1H3/b13-4+;15-10+;8-3+
• InChIKey: AGVAFDLDXJARKD-YVPXMZJKSA-N
• XLogP: 23.54
• TPSA: 204.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1421.71
LogP ≤ 5	23.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(4-fluoro-2-methylphenyl)-1-benzothiophen-6-ol;2-(4-hydroxyphenyl)-3-[4-[(E)-2-(3-propylimidazol-4-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol;3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol?

The IUPAC name of 3-[4-[(E)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(4-fluoro-2-methylphenyl)-1-benzothiophen-6-ol;2-(4-hydroxyphenyl)-3-[4-[(E)-2-(3-propylimidazol-4-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol;3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol (CID 157110779) is 3-[4-[(E)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(4-fluoro-2-methylphenyl)-1-benzothiophen-6-ol;2-(4-hydroxyphenyl)-3-[4-[(E)-2-(3-propylimidazol-4-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol;3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol.

What is the SMILES notation for 3-[4-[(E)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(4-fluoro-2-methylphenyl)-1-benzothiophen-6-ol;2-(4-hydroxyphenyl)-3-[4-[(E)-2-(3-propylimidazol-4-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol;3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol?

The canonical SMILES for 3-[4-[(E)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(4-fluoro-2-methylphenyl)-1-benzothiophen-6-ol;2-(4-hydroxyphenyl)-3-[4-[(E)-2-(3-propylimidazol-4-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol;3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol is CCCn1cncc1/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1.Cc1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/c2nnc(C3CC3)o2)cc1.Cc1nnc(/C=C/c2ccc(Oc3c(-c4ccccc4C(C)C)sc4cc(O)ccc34)cc2)o1.

What is the InChIKey of 3-[4-[(E)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(4-fluoro-2-methylphenyl)-1-benzothiophen-6-ol;2-(4-hydroxyphenyl)-3-[4-[(E)-2-(3-propylimidazol-4-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol;3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol?

The InChIKey is AGVAFDLDXJARKD-YVPXMZJKSA-N. The full InChI is InChI=1S/C28H21FN2O3S.2C28H24N2O3S/c1-16-14-19(29)7-11-22(16)27-26(23-12-8-20(32)15-24(23)35-27)33-21-9-2-17(3-10-21)4-13-25-30-31-28(34-25)18-5-6-18;1-17(2)22-6-4-5-7-23(22)28-27(24-14-11-20(31)16-25(24)34-28)33-21-12-8-19(9-13-21)10-15-26-30-29-18(3)32-26;1-2-15-30-18-29-17-21(30)8-3-19-4-12-24(13-5-19)33-27-25-14-11-23(32)16-26(25)34-28(27)20-6-9-22(31)10-7-20/h2-4,7-15,18,32H,5-6H2,1H3;4-17,31H,1-3H3;3-14,16-18,31-32H,2,15H2,1H3/b13-4+;15-10+;8-3+.

What are the key properties of 3-[4-[(E)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(4-fluoro-2-methylphenyl)-1-benzothiophen-6-ol;2-(4-hydroxyphenyl)-3-[4-[(E)-2-(3-propylimidazol-4-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol;3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol?

3-[4-[(E)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(4-fluoro-2-methylphenyl)-1-benzothiophen-6-ol;2-(4-hydroxyphenyl)-3-[4-[(E)-2-(3-propylimidazol-4-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol;3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol has a molecular weight of 1421.71 g/mol, XLogP of 23.54, 19 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(4-fluoro-2-methylphenyl)-1-benzothiophen-6-ol;2-(4-hydroxyphenyl)-3-[4-[(E)-2-(3-propylimidazol-4-yl)ethenyl]phenoxy]-1-benzothiophen-6-ol;3-[4-[(E)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol is sourced from PubChem (CID 157110779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).