4-[2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one

C24H19N5O5S — CID 3971197

IUPAC4-[2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
SMILESCOc1ccccc1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C24H19N5O5S/c1-34-21-9-5-4-8-20(21)28-19-11-10-15(29(32)33)12-17(19)26-24(28)35-14-23(31)27-13-22(30)25-16-6-2-3-7-18(16)27/h2-12H,13-14H2,1H3,(H,25,30)
InChIKeyKGQUFAVXMHQPEY-UHFFFAOYSA-N
MW489.51 g/mol
LogP4.02
Rot. Bonds6

About 4-[2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one

4-[2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 3971197) has the molecular formula C24H19N5O5S and a molecular weight of 489.51 g/mol. Its IUPAC name is 4-[2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID3971197
Molecular FormulaC24H19N5O5S
Molecular Weight489.51 g/mol
Exact Mass489.11
IUPAC Name4-[2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
SMILESCOc1ccccc1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C24H19N5O5S/c1-34-21-9-5-4-8-20(21)28-19-11-10-15(29(32)33)12-17(19)26-24(28)35-14-23(31)27-13-22(30)25-16-6-2-3-7-18(16)27/h2-12H,13-14H2,1H3,(H,25,30)
InChIKeyKGQUFAVXMHQPEY-UHFFFAOYSA-N
XLogP4.02
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-(2,6-dimethylpiperidin-1-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 4022068
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 4131000
N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 4282153
1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 3639896
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide
CID 5192645
N-[(2R)-butan-2-yl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 7247405
N-butan-2-yl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 3908701
1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 4544482
N-(3,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 3493210
N-cyclohexyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-methylacetamide
CID 23799328
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 4234683
N-benzyl-N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 23825190

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one (CID 3971197) is 4-[2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one is COc1ccccc1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 4-[2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is KGQUFAVXMHQPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O5S/c1-34-21-9-5-4-8-20(21)28-19-11-10-15(29(32)33)12-17(19)26-24(28)35-14-23(31)27-13-22(30)25-16-6-2-3-7-18(16)27/h2-12H,13-14H2,1H3,(H,25,30).
What are the key properties of 4-[2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 489.51 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 3971197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).