4-(2-methylpropyl)-7-[5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione

C20H18N4O3S — CID 53065658

IUPAC4-(2-methylpropyl)-7-[5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione
SMILESCC(C)Cn1c(=O)c(=O)[nH]c2cc(-c3noc(/C=C/c4cccs4)n3)ccc21
InChIInChI=1S/C20H18N4O3S/c1-12(2)11-24-16-7-5-13(10-15(16)21-19(25)20(24)26)18-22-17(27-23-18)8-6-14-4-3-9-28-14/h3-10,12H,11H2,1-2H3,(H,21,25)/b8-6+
InChIKeyWEMAZWJZGSAEOF-SOFGYWHQSA-N
MW394.46 g/mol
LogP3.63
Rot. Bonds5

About 4-(2-methylpropyl)-7-[5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione

4-(2-methylpropyl)-7-[5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione (PubChem CID 53065658) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 4-(2-methylpropyl)-7-[5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-(2-methylpropyl)-7-[5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione
PubChem CID53065658
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name4-(2-methylpropyl)-7-[5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione
SMILESCC(C)Cn1c(=O)c(=O)[nH]c2cc(-c3noc(/C=C/c4cccs4)n3)ccc21
InChIInChI=1S/C20H18N4O3S/c1-12(2)11-24-16-7-5-13(10-15(16)21-19(25)20(24)26)18-22-17(27-23-18)8-6-14-4-3-9-28-14/h3-10,12H,11H2,1-2H3,(H,21,25)/b8-6+
InChIKeyWEMAZWJZGSAEOF-SOFGYWHQSA-N
XLogP3.63
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylpropyl)-7-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione
CID 53005973
3-methyl-1-propyl-6-[5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-oxadiazol-3-yl]quinoxalin-2-one
CID 53065299
7-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione
CID 53065648
3-(4-methoxyphenyl)-5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-oxadiazole
CID 167991639
7-[5-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione
CID 95067758
7-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-propyl-1H-quinoxaline-2,3-dione
CID 53065576
7-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 53065530
N-[4-[5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonamide
CID 46380456
7-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 53065561
3-propan-2-yl-6-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)-1H-benzimidazol-2-one
CID 53065755
3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-5-(2-thiophen-2-ylethenyl)-1,2,4-oxadiazole
CID 71843309
7-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione
CID 53065452

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-7-[5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-(2-methylpropyl)-7-[5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione (CID 53065658) is 4-(2-methylpropyl)-7-[5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-(2-methylpropyl)-7-[5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-(2-methylpropyl)-7-[5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione is CC(C)Cn1c(=O)c(=O)[nH]c2cc(-c3noc(/C=C/c4cccs4)n3)ccc21.
What is the InChIKey of 4-(2-methylpropyl)-7-[5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione?
The InChIKey is WEMAZWJZGSAEOF-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-12(2)11-24-16-7-5-13(10-15(16)21-19(25)20(24)26)18-22-17(27-23-18)8-6-14-4-3-9-28-14/h3-10,12H,11H2,1-2H3,(H,21,25)/b8-6+.
What are the key properties of 4-(2-methylpropyl)-7-[5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione?
4-(2-methylpropyl)-7-[5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione has a molecular weight of 394.46 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-7-[5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 53065658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).