5-[(1,6-dihydroxyisoindol-2-yl)methyl]-5-(5-pyridin-2-ylthiophen-2-yl)imidazolidine-2,4-dione

C21H16N4O4S — CID 90804568

IUPAC5-[(1,6-dihydroxyisoindol-2-yl)methyl]-5-(5-pyridin-2-ylthiophen-2-yl)imidazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cn2cc3ccc(O)cc3c2O)(c2ccc(-c3ccccn3)s2)N1
InChIInChI=1S/C21H16N4O4S/c26-13-5-4-12-10-25(18(27)14(12)9-13)11-21(19(28)23-20(29)24-21)17-7-6-16(30-17)15-3-1-2-8-22-15/h1-10,26-27H,11H2,(H2,23,24,28,29)
InChIKeySKQHACPWPUUSFT-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.91
Rot. Bonds4

About 5-[(1,6-dihydroxyisoindol-2-yl)methyl]-5-(5-pyridin-2-ylthiophen-2-yl)imidazolidine-2,4-dione

5-[(1,6-dihydroxyisoindol-2-yl)methyl]-5-(5-pyridin-2-ylthiophen-2-yl)imidazolidine-2,4-dione (PubChem CID 90804568) has the molecular formula C21H16N4O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is 5-[(1,6-dihydroxyisoindol-2-yl)methyl]-5-(5-pyridin-2-ylthiophen-2-yl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(1,6-dihydroxyisoindol-2-yl)methyl]-5-(5-pyridin-2-ylthiophen-2-yl)imidazolidine-2,4-dione
PubChem CID90804568
Molecular FormulaC21H16N4O4S
Molecular Weight420.45 g/mol
Exact Mass420.09
IUPAC Name5-[(1,6-dihydroxyisoindol-2-yl)methyl]-5-(5-pyridin-2-ylthiophen-2-yl)imidazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cn2cc3ccc(O)cc3c2O)(c2ccc(-c3ccccn3)s2)N1
InChIInChI=1S/C21H16N4O4S/c26-13-5-4-12-10-25(18(27)14(12)9-13)11-21(19(28)23-20(29)24-21)17-7-6-16(30-17)15-3-1-2-8-22-15/h1-10,26-27H,11H2,(H2,23,24,28,29)
InChIKeySKQHACPWPUUSFT-UHFFFAOYSA-N
XLogP2.91
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1,6-dihydroxyisoindol-2-yl)methyl]-5-(5-pyridin-2-ylthiophen-2-yl)imidazolidine-2,4-dione?
The IUPAC name of 5-[(1,6-dihydroxyisoindol-2-yl)methyl]-5-(5-pyridin-2-ylthiophen-2-yl)imidazolidine-2,4-dione (CID 90804568) is 5-[(1,6-dihydroxyisoindol-2-yl)methyl]-5-(5-pyridin-2-ylthiophen-2-yl)imidazolidine-2,4-dione.
What is the SMILES notation for 5-[(1,6-dihydroxyisoindol-2-yl)methyl]-5-(5-pyridin-2-ylthiophen-2-yl)imidazolidine-2,4-dione?
The canonical SMILES for 5-[(1,6-dihydroxyisoindol-2-yl)methyl]-5-(5-pyridin-2-ylthiophen-2-yl)imidazolidine-2,4-dione is O=C1NC(=O)C(Cn2cc3ccc(O)cc3c2O)(c2ccc(-c3ccccn3)s2)N1.
What is the InChIKey of 5-[(1,6-dihydroxyisoindol-2-yl)methyl]-5-(5-pyridin-2-ylthiophen-2-yl)imidazolidine-2,4-dione?
The InChIKey is SKQHACPWPUUSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4S/c26-13-5-4-12-10-25(18(27)14(12)9-13)11-21(19(28)23-20(29)24-21)17-7-6-16(30-17)15-3-1-2-8-22-15/h1-10,26-27H,11H2,(H2,23,24,28,29).
What are the key properties of 5-[(1,6-dihydroxyisoindol-2-yl)methyl]-5-(5-pyridin-2-ylthiophen-2-yl)imidazolidine-2,4-dione?
5-[(1,6-dihydroxyisoindol-2-yl)methyl]-5-(5-pyridin-2-ylthiophen-2-yl)imidazolidine-2,4-dione has a molecular weight of 420.45 g/mol, XLogP of 2.91, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,6-dihydroxyisoindol-2-yl)methyl]-5-(5-pyridin-2-ylthiophen-2-yl)imidazolidine-2,4-dione is sourced from PubChem (CID 90804568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).