(5R)-5-[2-(3-chlorothiophen-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxymethyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-[4-(methoxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[(Z)-N-methoxy-C-methylcarbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C85H72ClN15O19S2 — CID 172923895

About (5R)-5-[2-(3-chlorothiophen-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxymethyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-[4-(methoxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[(Z)-N-methoxy-C-methylcarbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

(5R)-5-[2-(3-chlorothiophen-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxymethyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-[4-(methoxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[(Z)-N-methoxy-C-methylcarbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 172923895) has the molecular formula C85H72ClN15O19S2 and a molecular weight of 1707.18 g/mol. Its IUPAC name is (5R)-5-[2-(3-chlorothiophen-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxymethyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-[4-(methoxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[(Z)-N-methoxy-C-methylcarbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-(3-chlorothiophen-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxymethyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-[4-(methoxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[(Z)-N-methoxy-C-methylcarbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 172923895
• Molecular Formula: C85H72ClN15O19S2
• Molecular Weight: 1707.18 g/mol
• Exact Mass: 1705.43
• IUPAC Name: (5R)-5-[2-(3-chlorothiophen-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxymethyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-[4-(methoxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[(Z)-N-methoxy-C-methylcarbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: CO/N=C(/C)c1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)s1.CON=Cc1ccc(C#C[C@@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cnccc3CO)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3sccc3Cl)NC(=O)NC1=O)C2
• InChI: InChI=1S/C23H20N4O5.C22H20N4O5S.C21H18N4O5.C19H14ClN3O4S/c1-31-18-8-7-17-13-27(20(28)19(17)11-18)14-23(21(29)25-22(30)26-23)10-9-15-3-5-16(6-4-15)12-24-32-2;1-13(25-31-3)18-7-6-16(32-18)8-9-22(20(28)23-21(29)24-22)12-26-11-14-4-5-15(30-2)10-17(14)19(26)27;1-30-16-3-2-14-10-25(18(27)17(14)8-16)12-21(19(28)23-20(29)24-21)6-4-13-9-22-7-5-15(13)11-26;1-27-12-3-2-11-9-23(16(24)13(11)8-12)10-19(17(25)21-18(26)22-19)6-4-15-14(20)5-7-28-15/h3-8,11-12H,13-14H2,1-2H3,(H2,25,26,29,30);4-7,10H,11-12H2,1-3H3,(H2,23,24,28,29);2-3,5,7-9,26H,10-12H2,1H3,(H2,23,24,28,29);2-3,5,7-8H,9-10H2,1H3,(H2,21,22,25,26)/b;25-13-;;/t23-;22-;21-;19-/m0111/s1
• InChIKey: NRYOPKFMXJLWKC-QXEMNVSZSA-N
• XLogP: 5.14
• TPSA: 427.26 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1707.18
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_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 (5R)-5-[2-(3-chlorothiophen-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxymethyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-[4-(methoxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[(Z)-N-methoxy-C-methylcarbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[2-(3-chlorothiophen-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxymethyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-[4-(methoxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[(Z)-N-methoxy-C-methylcarbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 172923895) is (5R)-5-[2-(3-chlorothiophen-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxymethyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-[4-(methoxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[(Z)-N-methoxy-C-methylcarbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[2-(3-chlorothiophen-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxymethyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-[4-(methoxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[(Z)-N-methoxy-C-methylcarbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[2-(3-chlorothiophen-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxymethyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-[4-(methoxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[(Z)-N-methoxy-C-methylcarbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is CO/N=C(/C)c1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)s1.CON=Cc1ccc(C#C[C@@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cnccc3CO)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3sccc3Cl)NC(=O)NC1=O)C2.

What is the InChIKey of (5R)-5-[2-(3-chlorothiophen-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxymethyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-[4-(methoxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[(Z)-N-methoxy-C-methylcarbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is NRYOPKFMXJLWKC-QXEMNVSZSA-N. The full InChI is InChI=1S/C23H20N4O5.C22H20N4O5S.C21H18N4O5.C19H14ClN3O4S/c1-31-18-8-7-17-13-27(20(28)19(17)11-18)14-23(21(29)25-22(30)26-23)10-9-15-3-5-16(6-4-15)12-24-32-2;1-13(25-31-3)18-7-6-16(32-18)8-9-22(20(28)23-21(29)24-22)12-26-11-14-4-5-15(30-2)10-17(14)19(26)27;1-30-16-3-2-14-10-25(18(27)17(14)8-16)12-21(19(28)23-20(29)24-21)6-4-13-9-22-7-5-15(13)11-26;1-27-12-3-2-11-9-23(16(24)13(11)8-12)10-19(17(25)21-18(26)22-19)6-4-15-14(20)5-7-28-15/h3-8,11-12H,13-14H2,1-2H3,(H2,25,26,29,30);4-7,10H,11-12H2,1-3H3,(H2,23,24,28,29);2-3,5,7-9,26H,10-12H2,1H3,(H2,23,24,28,29);2-3,5,7-8H,9-10H2,1H3,(H2,21,22,25,26)/b;25-13-;;/t23-;22-;21-;19-/m0111/s1.

What are the key properties of (5R)-5-[2-(3-chlorothiophen-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxymethyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-[4-(methoxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[(Z)-N-methoxy-C-methylcarbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

(5R)-5-[2-(3-chlorothiophen-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxymethyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-[4-(methoxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[(Z)-N-methoxy-C-methylcarbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 1707.18 g/mol, XLogP of 5.14, 17 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-(3-chlorothiophen-2-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-(hydroxymethyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-[4-(methoxyiminomethyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[(Z)-N-methoxy-C-methylcarbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 172923895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).