(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(methylaminomethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione

C21H20N4O4S — CID 91539554

IUPAC(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(methylaminomethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione
SMILESCNCc1ccc(C#C[C@]2(Cn3cc4ccc(OC)cc4c3O)NC(=O)NC2=O)s1
InChIInChI=1S/C21H20N4O4S/c1-22-10-16-6-5-15(30-16)7-8-21(19(27)23-20(28)24-21)12-25-11-13-3-4-14(29-2)9-17(13)18(25)26/h3-6,9,11,22,26H,10,12H2,1-2H3,(H2,23,24,27,28)/t21-/m1/s1
InChIKeyCDXAMWRLGYSQQZ-OAQYLSRUSA-N
MW424.48 g/mol
LogP1.77
Rot. Bonds5

About (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(methylaminomethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione

(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(methylaminomethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione (PubChem CID 91539554) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(methylaminomethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(methylaminomethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione
PubChem CID91539554
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(methylaminomethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione
SMILESCNCc1ccc(C#C[C@]2(Cn3cc4ccc(OC)cc4c3O)NC(=O)NC2=O)s1
InChIInChI=1S/C21H20N4O4S/c1-22-10-16-6-5-15(30-16)7-8-21(19(27)23-20(28)24-21)12-25-11-13-3-4-14(29-2)9-17(13)18(25)26/h3-6,9,11,22,26H,10,12H2,1-2H3,(H2,23,24,27,28)/t21-/m1/s1
InChIKeyCDXAMWRLGYSQQZ-OAQYLSRUSA-N
XLogP1.77
TPSA104.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(methylaminomethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(methylaminomethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione (CID 91539554) is (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(methylaminomethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(methylaminomethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(methylaminomethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione is CNCc1ccc(C#C[C@]2(Cn3cc4ccc(OC)cc4c3O)NC(=O)NC2=O)s1.
What is the InChIKey of (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(methylaminomethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione?
The InChIKey is CDXAMWRLGYSQQZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-22-10-16-6-5-15(30-16)7-8-21(19(27)23-20(28)24-21)12-25-11-13-3-4-14(29-2)9-17(13)18(25)26/h3-6,9,11,22,26H,10,12H2,1-2H3,(H2,23,24,27,28)/t21-/m1/s1.
What are the key properties of (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(methylaminomethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(methylaminomethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 424.48 g/mol, XLogP of 1.77, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(methylaminomethyl)thiophen-2-yl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 91539554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).