2-(3,4-dimethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone

C20H21N3O5S — CID 4142310

IUPAC2-(3,4-dimethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C20H21N3O5S/c1-27-17-8-5-15(11-18(17)28-2)12-19(24)22-10-9-21-20(22)29-13-14-3-6-16(7-4-14)23(25)26/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyAHGRMXVTYFMEMA-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.29
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone (PubChem CID 4142310) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
PubChem CID4142310
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C20H21N3O5S/c1-27-17-8-5-15(11-18(17)28-2)12-19(24)22-10-9-21-20(22)29-13-14-3-6-16(7-4-14)23(25)26/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyAHGRMXVTYFMEMA-UHFFFAOYSA-N
XLogP3.29
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(3,4-dimethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone 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

(3,4-diethoxyphenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4061669
2-(2,4-dichlorophenoxy)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4181103
2-(4-fluorophenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4568924
(4-fluorophenyl)-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4319518
(2S)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-phenoxypropan-1-one
CID 7104654
(3,4-dimethoxyphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
CID 9097020
[2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4092743
(3,4-dimethoxyphenyl)-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5075756
2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 91880270
2-(4-methoxyphenyl)-1-[2-(pyridin-3-ylmethylsulfanyl)-4,5-dihydroimidazol-1-yl]ethanone
CID 5165403
1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-2-(4-fluorophenyl)ethanone
CID 3669097
2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
CID 47005175

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone (CID 4142310) is 2-(3,4-dimethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone is COc1ccc(CC(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
The InChIKey is AHGRMXVTYFMEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-27-17-8-5-15(11-18(17)28-2)12-19(24)22-10-9-21-20(22)29-13-14-3-6-16(7-4-14)23(25)26/h3-8,11H,9-10,12-13H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone has a molecular weight of 415.47 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone is sourced from PubChem (CID 4142310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).