[4-[[4-(cyanomethyl)-4-oxidothiomorpholin-4-ium-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate

C17H20N2O4S — CID 173324917

IUPAC[4-[[4-(cyanomethyl)-4-oxidothiomorpholin-4-ium-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate
SMILESCOc1cc(C=C2C[N+]([O-])(CC#N)CCS2)cc(C)c1OC(C)=O
InChIInChI=1S/C17H20N2O4S/c1-12-8-14(10-16(22-3)17(12)23-13(2)20)9-15-11-19(21,5-4-18)6-7-24-15/h8-10H,5-7,11H2,1-3H3
InChIKeyANLHEKRZLUEQFC-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.85
Rot. Bonds4

About [4-[[4-(cyanomethyl)-4-oxidothiomorpholin-4-ium-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate

[4-[[4-(cyanomethyl)-4-oxidothiomorpholin-4-ium-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate (PubChem CID 173324917) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is [4-[[4-(cyanomethyl)-4-oxidothiomorpholin-4-ium-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate.

Molecular Properties

Compound Name[4-[[4-(cyanomethyl)-4-oxidothiomorpholin-4-ium-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate
PubChem CID173324917
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name[4-[[4-(cyanomethyl)-4-oxidothiomorpholin-4-ium-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate
SMILESCOc1cc(C=C2C[N+]([O-])(CC#N)CCS2)cc(C)c1OC(C)=O
InChIInChI=1S/C17H20N2O4S/c1-12-8-14(10-16(22-3)17(12)23-13(2)20)9-15-11-19(21,5-4-18)6-7-24-15/h8-10H,5-7,11H2,1-3H3
InChIKeyANLHEKRZLUEQFC-UHFFFAOYSA-N
XLogP2.85
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [4-[[4-(cyanomethyl)-4-oxidothiomorpholin-4-ium-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(cyanomethyl)-4-oxidothiomorpholin-4-ium-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate?
The IUPAC name of [4-[[4-(cyanomethyl)-4-oxidothiomorpholin-4-ium-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate (CID 173324917) is [4-[[4-(cyanomethyl)-4-oxidothiomorpholin-4-ium-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate.
What is the SMILES notation for [4-[[4-(cyanomethyl)-4-oxidothiomorpholin-4-ium-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate?
The canonical SMILES for [4-[[4-(cyanomethyl)-4-oxidothiomorpholin-4-ium-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate is COc1cc(C=C2C[N+]([O-])(CC#N)CCS2)cc(C)c1OC(C)=O.
What is the InChIKey of [4-[[4-(cyanomethyl)-4-oxidothiomorpholin-4-ium-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate?
The InChIKey is ANLHEKRZLUEQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-12-8-14(10-16(22-3)17(12)23-13(2)20)9-15-11-19(21,5-4-18)6-7-24-15/h8-10H,5-7,11H2,1-3H3.
What are the key properties of [4-[[4-(cyanomethyl)-4-oxidothiomorpholin-4-ium-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate?
[4-[[4-(cyanomethyl)-4-oxidothiomorpholin-4-ium-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate has a molecular weight of 348.42 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(cyanomethyl)-4-oxidothiomorpholin-4-ium-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate is sourced from PubChem (CID 173324917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).