1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone

C24H21N3O6S — CID 3639896

IUPAC1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2nc3cc([N+](=O)[O-])ccc3n2-c2ccccc2OC)cc1OC
InChIInChI=1S/C24H21N3O6S/c1-31-21-7-5-4-6-19(21)26-18-10-9-16(27(29)30)13-17(18)25-24(26)34-14-20(28)15-8-11-22(32-2)23(12-15)33-3/h4-13H,14H2,1-3H3
InChIKeyQWZKURLSAKFAOH-UHFFFAOYSA-N
MW479.51 g/mol
LogP4.93
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone

1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone (PubChem CID 3639896) has the molecular formula C24H21N3O6S and a molecular weight of 479.51 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
PubChem CID3639896
Molecular FormulaC24H21N3O6S
Molecular Weight479.51 g/mol
Exact Mass479.12
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2nc3cc([N+](=O)[O-])ccc3n2-c2ccccc2OC)cc1OC
InChIInChI=1S/C24H21N3O6S/c1-31-21-7-5-4-6-19(21)26-18-10-9-16(27(29)30)13-17(18)25-24(26)34-14-20(28)15-8-11-22(32-2)23(12-15)33-3/h4-13H,14H2,1-3H3
InChIKeyQWZKURLSAKFAOH-UHFFFAOYSA-N
XLogP4.93
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 4544482
N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 4282153
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide
CID 5192645
N-(3,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 3493210
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
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 4234683
1-(2,6-dimethylpiperidin-1-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 4022068
N-benzyl-N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 23825190
N-cyclohexyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-methylacetamide
CID 23799328
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 4131000
3-[[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 5135666

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone (CID 3639896) is 1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone is COc1ccc(C(=O)CSc2nc3cc([N+](=O)[O-])ccc3n2-c2ccccc2OC)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone?
The InChIKey is QWZKURLSAKFAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6S/c1-31-21-7-5-4-6-19(21)26-18-10-9-16(27(29)30)13-17(18)25-24(26)34-14-20(28)15-8-11-22(32-2)23(12-15)33-3/h4-13H,14H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone?
1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone has a molecular weight of 479.51 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 3639896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).