[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[2-[2-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]ethoxy]phenyl]methanone;2-methyl-1,3-oxazole

C54H50N6O5S2 — CID 177319016

About [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[2-[2-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]ethoxy]phenyl]methanone;2-methyl-1,3-oxazole

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[2-[2-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]ethoxy]phenyl]methanone;2-methyl-1,3-oxazole (PubChem CID 177319016) has the molecular formula C54H50N6O5S2 and a molecular weight of 927.16 g/mol. Its IUPAC name is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[2-[2-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]ethoxy]phenyl]methanone;2-methyl-1,3-oxazole.

Molecular Properties

• Compound Name: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[2-[2-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]ethoxy]phenyl]methanone;2-methyl-1,3-oxazole
• PubChem CID: 177319016
• Molecular Formula: C54H50N6O5S2
• Molecular Weight: 927.16 g/mol
• Exact Mass: 926.33
• IUPAC Name: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[2-[2-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]ethoxy]phenyl]methanone;2-methyl-1,3-oxazole
• SMILES: Cc1ncco1.Cc1sc2c(c1C)C(c1ccc(C#CC3CC4(CCN(CCOc5ccc(C(=O)c6c(-c7ccc(O)cc7)sc7cc(O)ccc67)cc5)CC4)C3)cc1)=NCc1nnc(C)n1-2
• InChI: InChI=1S/C50H45N5O4S2.C4H5NO/c1-30-31(2)60-49-44(30)46(51-29-43-53-52-32(3)55(43)49)35-8-6-33(7-9-35)4-5-34-27-50(28-34)20-22-54(23-21-50)24-25-59-40-17-12-36(13-18-40)47(58)45-41-19-16-39(57)26-42(41)61-48(45)37-10-14-38(56)15-11-37;1-4-5-2-3-6-4/h6-19,26,34,56-57H,20-25,27-29H2,1-3H3;2-3H,1H3
• InChIKey: HKLCUTNOJPZHSU-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 139.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.16
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[2-[2-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]ethoxy]phenyl]methanone;2-methyl-1,3-oxazole?

The IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[2-[2-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]ethoxy]phenyl]methanone;2-methyl-1,3-oxazole (CID 177319016) is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[2-[2-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]ethoxy]phenyl]methanone;2-methyl-1,3-oxazole.

What is the SMILES notation for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[2-[2-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]ethoxy]phenyl]methanone;2-methyl-1,3-oxazole?

The canonical SMILES for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[2-[2-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]ethoxy]phenyl]methanone;2-methyl-1,3-oxazole is Cc1ncco1.Cc1sc2c(c1C)C(c1ccc(C#CC3CC4(CCN(CCOc5ccc(C(=O)c6c(-c7ccc(O)cc7)sc7cc(O)ccc67)cc5)CC4)C3)cc1)=NCc1nnc(C)n1-2.

What is the InChIKey of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[2-[2-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]ethoxy]phenyl]methanone;2-methyl-1,3-oxazole?

The InChIKey is HKLCUTNOJPZHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45N5O4S2.C4H5NO/c1-30-31(2)60-49-44(30)46(51-29-43-53-52-32(3)55(43)49)35-8-6-33(7-9-35)4-5-34-27-50(28-34)20-22-54(23-21-50)24-25-59-40-17-12-36(13-18-40)47(58)45-41-19-16-39(57)26-42(41)61-48(45)37-10-14-38(56)15-11-37;1-4-5-2-3-6-4/h6-19,26,34,56-57H,20-25,27-29H2,1-3H3;2-3H,1H3.

What are the key properties of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[2-[2-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]ethoxy]phenyl]methanone;2-methyl-1,3-oxazole?

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[2-[2-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]ethoxy]phenyl]methanone;2-methyl-1,3-oxazole has a molecular weight of 927.16 g/mol, XLogP of 11.03, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[2-[2-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]ethoxy]phenyl]methanone;2-methyl-1,3-oxazole is sourced from PubChem (CID 177319016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).