(5R)-5-[2-(1-benzothiophen-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(1,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]imidazolidine-2,4-dione

C95H77F3N18O16S — CID 161216120

About (5R)-5-[2-(1-benzothiophen-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(1,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]imidazolidine-2,4-dione

(5R)-5-[2-(1-benzothiophen-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(1,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]imidazolidine-2,4-dione (PubChem CID 161216120) has the molecular formula C95H77F3N18O16S and a molecular weight of 1815.83 g/mol. Its IUPAC name is (5R)-5-[2-(1-benzothiophen-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(1,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-(1-benzothiophen-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(1,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]imidazolidine-2,4-dione
• PubChem CID: 161216120
• Molecular Formula: C95H77F3N18O16S
• Molecular Weight: 1815.83 g/mol
• Exact Mass: 1814.54
• IUPAC Name: (5R)-5-[2-(1-benzothiophen-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(1,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(C)c4c(cnn4C)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(C)c4nn(C)cc4c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4nc(C(F)(F)F)n(C)c4c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4sccc4c3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C24H18F3N5O4.2C24H21N5O4.C23H17N3O4S/c1-31-18-9-13(3-6-17(18)28-20(31)24(25,26)27)7-8-23(21(34)29-22(35)30-23)12-32-11-14-4-5-15(36-2)10-16(14)19(32)33;1-14-8-15(9-17-11-28(2)27-20(14)17)6-7-24(22(31)25-23(32)26-24)13-29-12-16-4-5-18(33-3)10-19(16)21(29)30;1-14-8-15(9-17-11-25-28(2)20(14)17)6-7-24(22(31)26-23(32)27-24)13-29-12-16-4-5-18(33-3)10-19(16)21(29)30;1-30-17-4-3-16-12-26(20(27)18(16)11-17)13-23(21(28)24-22(29)25-23)8-6-14-2-5-19-15(10-14)7-9-31-19/h3-6,9-10H,11-12H2,1-2H3,(H2,29,30,34,35);4-5,8-11H,12-13H2,1-3H3,(H2,25,26,31,32);4-5,8-11H,12-13H2,1-3H3,(H2,26,27,31,32);2-5,7,9-11H,12-13H2,1H3,(H2,24,25,28,29)/t23-;2*24-;23-/m1111/s1
• InChIKey: UWWRFFQGIMNHRU-VZBXBEDJSA-N
• XLogP: 7.63
• TPSA: 404.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1815.83
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(1-benzothiophen-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(1,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[2-(1-benzothiophen-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(1,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]imidazolidine-2,4-dione (CID 161216120) is (5R)-5-[2-(1-benzothiophen-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(1,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[2-(1-benzothiophen-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(1,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[2-(1-benzothiophen-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(1,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(C)c4c(cnn4C)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(C)c4nn(C)cc4c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4nc(C(F)(F)F)n(C)c4c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4sccc4c3)NC(=O)NC1=O)C2.

What is the InChIKey of (5R)-5-[2-(1-benzothiophen-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(1,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]imidazolidine-2,4-dione?

The InChIKey is UWWRFFQGIMNHRU-VZBXBEDJSA-N. The full InChI is InChI=1S/C24H18F3N5O4.2C24H21N5O4.C23H17N3O4S/c1-31-18-9-13(3-6-17(18)28-20(31)24(25,26)27)7-8-23(21(34)29-22(35)30-23)12-32-11-14-4-5-15(36-2)10-16(14)19(32)33;1-14-8-15(9-17-11-28(2)27-20(14)17)6-7-24(22(31)25-23(32)26-24)13-29-12-16-4-5-18(33-3)10-19(16)21(29)30;1-14-8-15(9-17-11-25-28(2)20(14)17)6-7-24(22(31)26-23(32)27-24)13-29-12-16-4-5-18(33-3)10-19(16)21(29)30;1-30-17-4-3-16-12-26(20(27)18(16)11-17)13-23(21(28)24-22(29)25-23)8-6-14-2-5-19-15(10-14)7-9-31-19/h3-6,9-10H,11-12H2,1-2H3,(H2,29,30,34,35);4-5,8-11H,12-13H2,1-3H3,(H2,25,26,31,32);4-5,8-11H,12-13H2,1-3H3,(H2,26,27,31,32);2-5,7,9-11H,12-13H2,1H3,(H2,24,25,28,29)/t23-;2*24-;23-/m1111/s1.

What are the key properties of (5R)-5-[2-(1-benzothiophen-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(1,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]imidazolidine-2,4-dione?

(5R)-5-[2-(1-benzothiophen-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(1,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 1815.83 g/mol, XLogP of 7.63, 12 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-(1-benzothiophen-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(1,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,7-dimethylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 161216120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).