3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazolidine-2,4-dione

C80H64N16O20S2 — CID 158976517

About 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazolidine-2,4-dione

3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazolidine-2,4-dione (PubChem CID 158976517) has the molecular formula C80H64N16O20S2 and a molecular weight of 1633.62 g/mol. Its IUPAC name is 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazolidine-2,4-dione
• PubChem CID: 158976517
• Molecular Formula: C80H64N16O20S2
• Molecular Weight: 1633.62 g/mol
• Exact Mass: 1632.39
• IUPAC Name: 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(=O)[nH]c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N)=O)s3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc[n+]([O-])c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccsc3C(N)=O)NC(=O)NC1=O)C2
• InChI: InChI=1S/2C20H16N4O5S.2C20H16N4O5/c1-29-13-3-2-12-9-24(17(26)14(12)8-13)10-20(18(27)22-19(28)23-20)6-4-11-5-7-30-15(11)16(21)25;1-29-12-3-2-11-9-24(17(26)14(11)8-12)10-20(18(27)22-19(28)23-20)7-6-13-4-5-15(30-13)16(21)25;1-29-14-4-3-13-10-24(17(26)15(13)8-14)11-20(18(27)22-19(28)23-20)7-6-12-2-5-16(25)21-9-12;1-29-15-5-4-14-11-23(17(25)16(14)9-15)12-20(18(26)21-19(27)22-20)7-6-13-3-2-8-24(28)10-13/h2-3,5,7-8H,9-10H2,1H3,(H2,21,25)(H2,22,23,27,28);2-5,8H,9-10H2,1H3,(H2,21,25)(H2,22,23,27,28);2-5,8-9H,10-11H2,1H3,(H,21,25)(H2,22,23,27,28);2-5,8-10H,11-12H2,1H3,(H2,21,22,26,27)/t4*20-/m1111/s1
• InChIKey: JOLPSTPDCKGWHZ-XEZPNVOOSA-N
• XLogP: 0.77
• TPSA: 496.94 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1633.62
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazolidine-2,4-dione?

The IUPAC name of 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazolidine-2,4-dione (CID 158976517) is 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazolidine-2,4-dione.

What is the SMILES notation for 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazolidine-2,4-dione?

The canonical SMILES for 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(=O)[nH]c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N)=O)s3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc[n+]([O-])c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccsc3C(N)=O)NC(=O)NC1=O)C2.

What is the InChIKey of 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazolidine-2,4-dione?

The InChIKey is JOLPSTPDCKGWHZ-XEZPNVOOSA-N. The full InChI is InChI=1S/2C20H16N4O5S.2C20H16N4O5/c1-29-13-3-2-12-9-24(17(26)14(12)8-13)10-20(18(27)22-19(28)23-20)6-4-11-5-7-30-15(11)16(21)25;1-29-12-3-2-11-9-24(17(26)14(11)8-12)10-20(18(27)22-19(28)23-20)7-6-13-4-5-15(30-13)16(21)25;1-29-14-4-3-13-10-24(17(26)15(13)8-14)11-20(18(27)22-19(28)23-20)7-6-12-2-5-16(25)21-9-12;1-29-15-5-4-14-11-23(17(25)16(14)9-15)12-20(18(26)21-19(27)22-20)7-6-13-3-2-8-24(28)10-13/h2-3,5,7-8H,9-10H2,1H3,(H2,21,25)(H2,22,23,27,28);2-5,8H,9-10H2,1H3,(H2,21,25)(H2,22,23,27,28);2-5,8-9H,10-11H2,1H3,(H,21,25)(H2,22,23,27,28);2-5,8-10H,11-12H2,1H3,(H2,21,22,26,27)/t4*20-/m1111/s1.

What are the key properties of 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazolidine-2,4-dione?

3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 1633.62 g/mol, XLogP of 0.77, 14 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carboxamide;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 158976517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).