3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-3-ylethynyl)imidazolidine-2,4-dione

C81H65ClN14O16S3 — CID 159308141

About 3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-3-ylethynyl)imidazolidine-2,4-dione

3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-3-ylethynyl)imidazolidine-2,4-dione (PubChem CID 159308141) has the molecular formula C81H65ClN14O16S3 and a molecular weight of 1622.15 g/mol. Its IUPAC name is 3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-3-ylethynyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-3-ylethynyl)imidazolidine-2,4-dione
• PubChem CID: 159308141
• Molecular Formula: C81H65ClN14O16S3
• Molecular Weight: 1622.15 g/mol
• Exact Mass: 1620.36
• IUPAC Name: 3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-3-ylethynyl)imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(Cl)cc(C#N)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccs3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccsc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3csc(C(C)C)n3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C22H15ClN4O4.C21H20N4O4S.2C19H15N3O4S/c1-31-17-3-2-15-11-27(19(28)18(15)9-17)12-22(20(29)25-21(30)26-22)5-4-13-6-14(10-24)8-16(23)7-13;1-12(2)17-22-14(10-30-17)6-7-21(19(27)23-20(28)24-21)11-25-9-13-4-5-15(29-3)8-16(13)18(25)26;1-26-14-3-2-13-9-22(16(23)15(13)8-14)11-19(17(24)20-18(25)21-19)6-4-12-5-7-27-10-12;1-26-13-5-4-12-10-22(16(23)15(12)9-13)11-19(17(24)20-18(25)21-19)7-6-14-3-2-8-27-14/h2-3,6-9H,11-12H2,1H3,(H2,25,26,29,30);4-5,8,10,12H,9,11H2,1-3H3,(H2,23,24,27,28);2-3,5,7-8,10H,9,11H2,1H3,(H2,20,21,24,25);2-5,8-9H,10-11H2,1H3,(H2,20,21,24,25)/t22-;21-;2*19-/m1111/s1
• InChIKey: LCEJZKBHWRSCFZ-OYRWHCBESA-N
• XLogP: 6.35
• TPSA: 387.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1622.15
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

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 3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-3-ylethynyl)imidazolidine-2,4-dione?

The IUPAC name of 3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-3-ylethynyl)imidazolidine-2,4-dione (CID 159308141) is 3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-3-ylethynyl)imidazolidine-2,4-dione.

What is the SMILES notation for 3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-3-ylethynyl)imidazolidine-2,4-dione?

The canonical SMILES for 3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-3-ylethynyl)imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(Cl)cc(C#N)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccs3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccsc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3csc(C(C)C)n3)NC(=O)NC1=O)C2.

What is the InChIKey of 3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-3-ylethynyl)imidazolidine-2,4-dione?

The InChIKey is LCEJZKBHWRSCFZ-OYRWHCBESA-N. The full InChI is InChI=1S/C22H15ClN4O4.C21H20N4O4S.2C19H15N3O4S/c1-31-17-3-2-15-11-27(19(28)18(15)9-17)12-22(20(29)25-21(30)26-22)5-4-13-6-14(10-24)8-16(23)7-13;1-12(2)17-22-14(10-30-17)6-7-21(19(27)23-20(28)24-21)11-25-9-13-4-5-15(29-3)8-16(13)18(25)26;1-26-14-3-2-13-9-22(16(23)15(13)8-14)11-19(17(24)20-18(25)21-19)6-4-12-5-7-27-10-12;1-26-13-5-4-12-10-22(16(23)15(12)9-13)11-19(17(24)20-18(25)21-19)7-6-14-3-2-8-27-14/h2-3,6-9H,11-12H2,1H3,(H2,25,26,29,30);4-5,8,10,12H,9,11H2,1-3H3,(H2,23,24,27,28);2-3,5,7-8,10H,9,11H2,1H3,(H2,20,21,24,25);2-5,8-9H,10-11H2,1H3,(H2,20,21,24,25)/t22-;21-;2*19-/m1111/s1.

What are the key properties of 3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-3-ylethynyl)imidazolidine-2,4-dione?

3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-3-ylethynyl)imidazolidine-2,4-dione has a molecular weight of 1622.15 g/mol, XLogP of 6.35, 13 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-2-ylethynyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-thiophen-3-ylethynyl)imidazolidine-2,4-dione is sourced from PubChem (CID 159308141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).