[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'}

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Related Compounds

methyl 2-[(2E)-2-[(4-acetyloxy-3-methoxy-5-methylphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetate
CID 67703059
[4-[(Z)-[4-(cyanomethyl)-3-oxo-1,4-thiazin-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate
CID 19423092
(2-acetyloxy-5-formyl-3-methylphenyl) acetate
CID 57482558
[4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] acetate
CID 54433264
(3-bromo-4-formyl-2,6-dimethoxyphenyl) acetate
CID 22633147
[2,6-dimethoxy-4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
CID 813224
N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3488907
3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid
CID 70198123
[4-[(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,6-dimethoxyphenyl] acetate
CID 1239096
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390
2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile
CID 117293177
3-[4-acetyloxy-3-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenyl]-5-methoxyphenyl]prop-2-enyl acetate
CID 163044614

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).