[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate

C19H20N2O7S — CID 55357343

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H20N2O7S/c1-12(29-15-7-4-13(5-8-15)21(24)25)19(23)28-11-18(22)20-16-10-14(26-2)6-9-17(16)27-3/h4-10,12H,11H2,1-3H3,(H,20,22)
InChIKeyZIKKQYILLHIXJX-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.27
Rot. Bonds9

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate (PubChem CID 55357343) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
PubChem CID55357343
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H20N2O7S/c1-12(29-15-7-4-13(5-8-15)21(24)25)19(23)28-11-18(22)20-16-10-14(26-2)6-9-17(16)27-3/h4-10,12H,11H2,1-3H3,(H,20,22)
InChIKeyZIKKQYILLHIXJX-UHFFFAOYSA-N
XLogP3.27
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.27
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'}

Analyze [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate 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

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782632
N-[4-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 23098044
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357293
methyl 3-[[2-[2-(4-nitrophenyl)sulfanylpropanoyloxy]acetyl]amino]benzoate
CID 55357429
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867717
2-(2-chloro-4-nitrophenoxy)-N-(2,5-dimethoxyphenyl)acetamide
CID 2513285
[2-(3-iodoanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357430
(2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2665494
(2R)-2-(4-fluorophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2629172
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 46809343
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate
CID 2087469

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate (CID 55357343) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate is COc1ccc(OC)c(NC(=O)COC(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate?
The InChIKey is ZIKKQYILLHIXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7S/c1-12(29-15-7-4-13(5-8-15)21(24)25)19(23)28-11-18(22)20-16-10-14(26-2)6-9-17(16)27-3/h4-10,12H,11H2,1-3H3,(H,20,22).
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate has a molecular weight of 420.44 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate is sourced from PubChem (CID 55357343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).