2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline

C24H17N5O2S — CID 53304207

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline
SMILESO=[N+]([O-])c1cccc(/C=C/c2nc3ccccc3nc2SCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C24H17N5O2S/c30-29(31)17-7-5-6-16(14-17)12-13-22-24(28-21-11-4-1-8-18(21)25-22)32-15-23-26-19-9-2-3-10-20(19)27-23/h1-14H,15H2,(H,26,27)/b13-12+
InChIKeyOUVOIGNPQFMRRL-OUKQBFOZSA-N
MW439.50 g/mol
LogP5.88
Rot. Bonds6

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline

2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline (PubChem CID 53304207) has the molecular formula C24H17N5O2S and a molecular weight of 439.50 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline
PubChem CID53304207
Molecular FormulaC24H17N5O2S
Molecular Weight439.50 g/mol
Exact Mass439.11
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline
SMILESO=[N+]([O-])c1cccc(/C=C/c2nc3ccccc3nc2SCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C24H17N5O2S/c30-29(31)17-7-5-6-16(14-17)12-13-22-24(28-21-11-4-1-8-18(21)25-22)32-15-23-26-19-9-2-3-10-20(19)27-23/h1-14H,15H2,(H,26,27)/b13-12+
InChIKeyOUVOIGNPQFMRRL-OUKQBFOZSA-N
XLogP5.88
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.50
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-nitrophenyl)ethenyl]-1H-benzimidazole;hydrochloride
CID 71966072
2-methyl-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline
CID 5298402
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
3-(3-nitrophenyl)-1H-quinoxalin-2-one
CID 129286598
2-(4-bromophenoxy)-3-[(Z)-2-(3-nitrophenyl)ethenyl]quinoxaline
CID 19590601
2-[(E)-2-(3-nitrophenyl)ethenyl]-3-[[(2R)-oxiran-2-yl]methoxy]quinoxaline
CID 51643668
12-[(E)-2-(3-nitrophenyl)ethenyl]benzo[a]acridine
CID 6526683
7-[(E)-2-(3-nitrophenyl)ethenyl]benzo[c]acridine
CID 6526686
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzenesulfonamide
CID 110711936
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide
CID 719296
4-[(E)-2-(3-nitrophenyl)ethenyl]-[1,2,4]triazolo[4,3-a]quinoxaline
CID 42599951
2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3408121

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline (CID 53304207) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline is O=[N+]([O-])c1cccc(/C=C/c2nc3ccccc3nc2SCc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline?
The InChIKey is OUVOIGNPQFMRRL-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H17N5O2S/c30-29(31)17-7-5-6-16(14-17)12-13-22-24(28-21-11-4-1-8-18(21)25-22)32-15-23-26-19-9-2-3-10-20(19)27-23/h1-14H,15H2,(H,26,27)/b13-12+.
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline has a molecular weight of 439.50 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline is sourced from PubChem (CID 53304207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).