[3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-thiazol-4-yl] formate

C106H78N6O14S6 — CID 161155359

About [3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-thiazol-4-yl] formate

[3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-thiazol-4-yl] formate (PubChem CID 161155359) has the molecular formula C106H78N6O14S6 and a molecular weight of 1852.22 g/mol. Its IUPAC name is [3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-thiazol-4-yl] formate.

Molecular Properties

• Compound Name: [3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-thiazol-4-yl] formate
• PubChem CID: 161155359
• Molecular Formula: C106H78N6O14S6
• Molecular Weight: 1852.22 g/mol
• Exact Mass: 1850.39
• IUPAC Name: [3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-thiazol-4-yl] formate
• SMILES: Cc1ccc(C(=O)c2sc3cc(O)ccc3c2-c2ccc(-c3nc(OC=O)co3)cc2)c(C)c1.Cc1ccc(C(=O)c2sc3cc(O)ccc3c2-c2ccc(-c3nc(OC=O)cs3)cc2)c(C)c1.Cc1cccc(C)c1C(=O)c1sc2cc(O)ccc2c1-c1ccc(-c2nc(N)co2)cc1.Cc1cccc(C)c1C(=O)c1sc2cc(O)ccc2c1-c1ccc(-c2nc(N)cs2)cc1
• InChI: InChI=1S/C27H19NO5S.C27H19NO4S2.C26H20N2O3S.C26H20N2O2S2/c1-15-3-9-20(16(2)11-15)25(31)26-24(21-10-8-19(30)12-22(21)34-26)17-4-6-18(7-5-17)27-28-23(13-32-27)33-14-29;1-15-3-9-20(16(2)11-15)25(31)26-24(21-10-8-19(30)12-22(21)34-26)17-4-6-18(7-5-17)27-28-23(13-33-27)32-14-29;2*1-14-4-3-5-15(2)22(14)24(30)25-23(19-11-10-18(29)12-20(19)32-25)16-6-8-17(9-7-16)26-28-21(27)13-31-26/h2*3-14,30H,1-2H3;2*3-13,29H,27H2,1-2H3
• InChIKey: UPFLZALPHJCMKA-UHFFFAOYSA-N
• XLogP: 26.28
• TPSA: 331.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1852.22
LogP ≤ 5	26.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-thiazol-4-yl] formate?

The IUPAC name of [3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-thiazol-4-yl] formate (CID 161155359) is [3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-thiazol-4-yl] formate.

What is the SMILES notation for [3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-thiazol-4-yl] formate?

The canonical SMILES for [3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-thiazol-4-yl] formate is Cc1ccc(C(=O)c2sc3cc(O)ccc3c2-c2ccc(-c3nc(OC=O)co3)cc2)c(C)c1.Cc1ccc(C(=O)c2sc3cc(O)ccc3c2-c2ccc(-c3nc(OC=O)cs3)cc2)c(C)c1.Cc1cccc(C)c1C(=O)c1sc2cc(O)ccc2c1-c1ccc(-c2nc(N)co2)cc1.Cc1cccc(C)c1C(=O)c1sc2cc(O)ccc2c1-c1ccc(-c2nc(N)cs2)cc1.

What is the InChIKey of [3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-thiazol-4-yl] formate?

The InChIKey is UPFLZALPHJCMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO5S.C27H19NO4S2.C26H20N2O3S.C26H20N2O2S2/c1-15-3-9-20(16(2)11-15)25(31)26-24(21-10-8-19(30)12-22(21)34-26)17-4-6-18(7-5-17)27-28-23(13-32-27)33-14-29;1-15-3-9-20(16(2)11-15)25(31)26-24(21-10-8-19(30)12-22(21)34-26)17-4-6-18(7-5-17)27-28-23(13-33-27)32-14-29;2*1-14-4-3-5-15(2)22(14)24(30)25-23(19-11-10-18(29)12-20(19)32-25)16-6-8-17(9-7-16)26-28-21(27)13-31-26/h2*3-14,30H,1-2H3;2*3-13,29H,27H2,1-2H3.

What are the key properties of [3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-thiazol-4-yl] formate?

[3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-thiazol-4-yl] formate has a molecular weight of 1852.22 g/mol, XLogP of 26.28, 20 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-thiazol-4-yl] formate is sourced from PubChem (CID 161155359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).