5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[3-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione

C84H70ClN15O18S2 — CID 159710072

About 5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[3-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione

5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[3-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione (PubChem CID 159710072) has the molecular formula C84H70ClN15O18S2 and a molecular weight of 1677.16 g/mol. Its IUPAC name is 5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[3-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[3-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione
• PubChem CID: 159710072
• Molecular Formula: C84H70ClN15O18S2
• Molecular Weight: 1677.16 g/mol
• Exact Mass: 1675.42
• IUPAC Name: 5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[3-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(C)=NO)s3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(C=NO)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)CCN(CC1(C#Cc3ccc(Cl)s3)NC(=O)NC1=O)C2=O.COc1ccc2c(c1)CCN(CC1(C#Cc3cccnc3)NC(=O)NC1=O)C2=O
• InChI: InChI=1S/C22H18N4O5.C21H18N4O5S.C21H18N4O4.C20H16ClN3O4S/c1-31-17-6-5-16-12-26(19(27)18(16)10-17)13-22(20(28)24-21(29)25-22)8-7-14-3-2-4-15(9-14)11-23-30;1-12(24-29)17-6-5-15(31-17)7-8-21(19(27)22-20(28)23-21)11-25-10-13-3-4-14(30-2)9-16(13)18(25)26;1-29-16-4-5-17-15(11-16)7-10-25(18(17)26)13-21(19(27)23-20(28)24-21)8-6-14-3-2-9-22-12-14;1-28-13-2-4-15-12(10-13)7-9-24(17(15)25)11-20(18(26)22-19(27)23-20)8-6-14-3-5-16(21)29-14/h2-6,9-11,30H,12-13H2,1H3,(H2,24,25,28,29);3-6,9,29H,10-11H2,1-2H3,(H2,22,23,27,28);2-5,9,11-12H,7,10,13H2,1H3,(H2,23,24,27,28);2-5,10H,7,9,11H2,1H3,(H2,22,23,26,27)/t22-;21-;;/m11../s1
• InChIKey: MYSLXZHRNJETIR-ISKCAHCWSA-N
• XLogP: 5.39
• TPSA: 429.03 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1677.16
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[3-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione?

The IUPAC name of 5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[3-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione (CID 159710072) is 5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[3-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione.

What is the SMILES notation for 5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[3-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione?

The canonical SMILES for 5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[3-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(C)=NO)s3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(C=NO)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)CCN(CC1(C#Cc3ccc(Cl)s3)NC(=O)NC1=O)C2=O.COc1ccc2c(c1)CCN(CC1(C#Cc3cccnc3)NC(=O)NC1=O)C2=O.

What is the InChIKey of 5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[3-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione?

The InChIKey is MYSLXZHRNJETIR-ISKCAHCWSA-N. The full InChI is InChI=1S/C22H18N4O5.C21H18N4O5S.C21H18N4O4.C20H16ClN3O4S/c1-31-17-6-5-16-12-26(19(27)18(16)10-17)13-22(20(28)24-21(29)25-22)8-7-14-3-2-4-15(9-14)11-23-30;1-12(24-29)17-6-5-15(31-17)7-8-21(19(27)22-20(28)23-21)11-25-10-13-3-4-14(30-2)9-16(13)18(25)26;1-29-16-4-5-17-15(11-16)7-10-25(18(17)26)13-21(19(27)23-20(28)24-21)8-6-14-3-2-9-22-12-14;1-28-13-2-4-15-12(10-13)7-9-24(17(15)25)11-20(18(26)22-19(27)23-20)8-6-14-3-5-16(21)29-14/h2-6,9-11,30H,12-13H2,1H3,(H2,24,25,28,29);3-6,9,29H,10-11H2,1-2H3,(H2,22,23,27,28);2-5,9,11-12H,7,10,13H2,1H3,(H2,23,24,27,28);2-5,10H,7,9,11H2,1H3,(H2,22,23,26,27)/t22-;21-;;/m11../s1.

What are the key properties of 5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[3-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione?

5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[3-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione has a molecular weight of 1677.16 g/mol, XLogP of 5.39, 14 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(5-chlorothiophen-2-yl)ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[3-(hydroxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione is sourced from PubChem (CID 159710072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).