N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C17H20N2O4S — CID 78760669

IUPACN-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCOc1ccc(CN(C)C(=O)CSc2cccc[n+]2[O-])c(OC)c1
InChIInChI=1S/C17H20N2O4S/c1-18(11-13-7-8-14(22-2)10-15(13)23-3)16(20)12-24-17-6-4-5-9-19(17)21/h4-10H,11-12H2,1-3H3
InChIKeyRTEJVVMPBZZUOF-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.09
Rot. Bonds7

About N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 78760669) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID78760669
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCOc1ccc(CN(C)C(=O)CSc2cccc[n+]2[O-])c(OC)c1
InChIInChI=1S/C17H20N2O4S/c1-18(11-13-7-8-14(22-2)10-15(13)23-3)16(20)12-24-17-6-4-5-9-19(17)21/h4-10H,11-12H2,1-3H3
InChIKeyRTEJVVMPBZZUOF-UHFFFAOYSA-N
XLogP2.09
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide 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

N-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 94687468
2-(4-chlorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 112781383
N-[(4-fluorophenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 78760670
N-[(2,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-N-methylpropanamide
CID 112790463
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-3-methylsulfanylpropanamide
CID 112790479
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 78768628
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxy-N-methylbenzamide
CID 18111734
(2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid
CID 115170104
N-benzyl-2-(2,4-dimethoxyphenyl)-N-methylacetamide
CID 110767880
N-[(2,4-dimethoxyphenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 115157957
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(2,4-dimethoxyphenyl)acetate
CID 55368172

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 78760669) is N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is COc1ccc(CN(C)C(=O)CSc2cccc[n+]2[O-])c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is RTEJVVMPBZZUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-18(11-13-7-8-14(22-2)10-15(13)23-3)16(20)12-24-17-6-4-5-9-19(17)21/h4-10H,11-12H2,1-3H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 348.42 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 78760669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).