3-(4-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide

C21H18ClN2O2S+ — CID 135761370

IUPAC3-(4-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCOc1cccc(NC(=S)C(=C(O)c2ccc(Cl)cc2)[n+]2ccccc2)c1
InChIInChI=1S/C21H17ClN2O2S/c1-26-18-7-5-6-17(14-18)23-21(27)19(24-12-3-2-4-13-24)20(25)15-8-10-16(22)11-9-15/h2-14H,1H3,(H-,23,25,27)/p+1
InChIKeyHEJUTAWTRDJSAV-UHFFFAOYSA-O
MW397.91 g/mol
LogP4.96
Rot. Bonds5

About 3-(4-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide

3-(4-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135761370) has the molecular formula C21H18ClN2O2S+ and a molecular weight of 397.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID135761370
Molecular FormulaC21H18ClN2O2S+
Molecular Weight397.91 g/mol
Exact Mass397.08
IUPAC Name3-(4-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCOc1cccc(NC(=S)C(=C(O)c2ccc(Cl)cc2)[n+]2ccccc2)c1
InChIInChI=1S/C21H17ClN2O2S/c1-26-18-7-5-6-17(14-18)23-21(27)19(24-12-3-2-4-13-24)20(25)15-8-10-16(22)11-9-15/h2-14H,1H3,(H-,23,25,27)/p+1
InChIKeyHEJUTAWTRDJSAV-UHFFFAOYSA-O
XLogP4.96
TPSA45.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135442821
(Z)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135429870
3-(2-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761364
(E)-3-(2-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135876385
1-(4-fluorophenyl)-3-(3-methoxyanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 3641425
3-(4-chlorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761548
3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135561985
(E)-3-(4-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135867689
(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide
CID 135928621
3-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-phenylprop-2-enethioamide
CID 135761465
3-(3,4-dichlorophenyl)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135498639
3-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135473882

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The IUPAC name of 3-(4-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135761370) is 3-(4-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.
What is the SMILES notation for 3-(4-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The canonical SMILES for 3-(4-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is COc1cccc(NC(=S)C(=C(O)c2ccc(Cl)cc2)[n+]2ccccc2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is HEJUTAWTRDJSAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17ClN2O2S/c1-26-18-7-5-6-17(14-18)23-21(27)19(24-12-3-2-4-13-24)20(25)15-8-10-16(22)11-9-15/h2-14H,1H3,(H-,23,25,27)/p+1.
What are the key properties of 3-(4-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
3-(4-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 397.91 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135761370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).