(5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]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;(5R)-5-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione

C82H70N16O18S2 — CID 159720936

About (5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]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;(5R)-5-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione

(5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]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;(5R)-5-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione (PubChem CID 159720936) has the molecular formula C82H70N16O18S2 and a molecular weight of 1631.69 g/mol. Its IUPAC name is (5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]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;(5R)-5-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]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;(5R)-5-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione
• PubChem CID: 159720936
• Molecular Formula: C82H70N16O18S2
• Molecular Weight: 1631.69 g/mol
• Exact Mass: 1630.45
• IUPAC Name: (5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]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;(5R)-5-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-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#Cc3cncc(O)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3csc(CN)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)CCN(C[C@@]1(C#Cc3cccnc3)NC(=O)NC1=O)C2=O
• InChI: InChI=1S/C21H18N4O5S.C21H18N4O4.C20H16N4O5.C20H18N4O4S/c1-12(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;1-29-15-3-2-13-10-24(17(26)16(13)7-15)11-20(18(27)22-19(28)23-20)5-4-12-6-14(25)9-21-8-12;1-28-14-3-2-13-9-24(17(25)16(13)7-14)11-20(18(26)22-19(27)23-20)5-4-12-6-15(8-21)29-10-12/h3-6,9,29H,10-11H2,1-2H3,(H2,22,23,27,28);2-5,9,11-12H,7,10,13H2,1H3,(H2,23,24,27,28);2-3,6-9,25H,10-11H2,1H3,(H2,22,23,27,28);2-3,6-7,10H,8-9,11,21H2,1H3,(H2,22,23,26,27)/t2*21-;2*20-/m1111/s1
• InChIKey: NAAJZXODZIJDQB-SEKRUNPRSA-N
• XLogP: 3.44
• TPSA: 455.58 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1631.69
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	11
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': '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 (5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]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;(5R)-5-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]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;(5R)-5-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione (CID 159720936) is (5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]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;(5R)-5-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-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 (5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]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;(5R)-5-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-5-(2-pyridin-3-ylethynyl)imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]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;(5R)-5-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-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#Cc3cncc(O)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3csc(CN)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)CCN(C[C@@]1(C#Cc3cccnc3)NC(=O)NC1=O)C2=O.

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

The InChIKey is NAAJZXODZIJDQB-SEKRUNPRSA-N. The full InChI is InChI=1S/C21H18N4O5S.C21H18N4O4.C20H16N4O5.C20H18N4O4S/c1-12(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;1-29-15-3-2-13-10-24(17(26)16(13)7-15)11-20(18(27)22-19(28)23-20)5-4-12-6-14(25)9-21-8-12;1-28-14-3-2-13-9-24(17(25)16(13)7-14)11-20(18(26)22-19(27)23-20)5-4-12-6-15(8-21)29-10-12/h3-6,9,29H,10-11H2,1-2H3,(H2,22,23,27,28);2-5,9,11-12H,7,10,13H2,1H3,(H2,23,24,27,28);2-3,6-9,25H,10-11H2,1H3,(H2,22,23,27,28);2-3,6-7,10H,8-9,11,21H2,1H3,(H2,22,23,26,27)/t2*21-;2*20-/m1111/s1.

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

(5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]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;(5R)-5-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-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 1631.69 g/mol, XLogP of 3.44, 14 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]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;(5R)-5-[2-(5-hydroxy-3-pyridinyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-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 159720936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).