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

C22H21N2O2S+ — CID 135442821

IUPAC(E)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCOc1cccc(NC(=S)/C(=C(\O)c2ccc(C)cc2)[n+]2ccccc2)c1
InChIInChI=1S/C22H20N2O2S/c1-16-9-11-17(12-10-16)21(25)20(24-13-4-3-5-14-24)22(27)23-18-7-6-8-19(15-18)26-2/h3-15H,1-2H3,(H-,23,25,27)/p+1
InChIKeyXITUKVJFSWQJTJ-UHFFFAOYSA-O
MW377.49 g/mol
LogP4.61
Rot. Bonds5

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

(E)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135442821) has the molecular formula C22H21N2O2S+ and a molecular weight of 377.49 g/mol. Its IUPAC name is (E)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID135442821
Molecular FormulaC22H21N2O2S+
Molecular Weight377.49 g/mol
Exact Mass377.13
IUPAC Name(E)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCOc1cccc(NC(=S)/C(=C(\O)c2ccc(C)cc2)[n+]2ccccc2)c1
InChIInChI=1S/C22H20N2O2S/c1-16-9-11-17(12-10-16)21(25)20(24-13-4-3-5-14-24)22(27)23-18-7-6-8-19(15-18)26-2/h3-15H,1-2H3,(H-,23,25,27)/p+1
InChIKeyXITUKVJFSWQJTJ-UHFFFAOYSA-O
XLogP4.61
TPSA45.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.61
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

(Z)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135429870
3-(4-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761370
(Z)-3-hydroxy-N-(3-methylphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135429866
1-(4-fluorophenyl)-3-(3-methoxyanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 3641425
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
3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135561985
(Z)-3-hydroxy-2-isoquinolin-2-ium-2-yl-3-(4-methoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide
CID 135870658
3-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135473882
N-[(3-methoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 801924
N-[4-(difluoromethoxy)phenyl]-3-(3,4-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 136755717
(Z)-N-(4-ethoxyphenyl)-3-hydroxy-2-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]-3-(4-methylphenyl)prop-2-enethioamide
CID 135873517

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The IUPAC name of (E)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135442821) is (E)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.
What is the SMILES notation for (E)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The canonical SMILES for (E)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is COc1cccc(NC(=S)/C(=C(\O)c2ccc(C)cc2)[n+]2ccccc2)c1.
What is the InChIKey of (E)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is XITUKVJFSWQJTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20N2O2S/c1-16-9-11-17(12-10-16)21(25)20(24-13-4-3-5-14-24)22(27)23-18-7-6-8-19(15-18)26-2/h3-15H,1-2H3,(H-,23,25,27)/p+1.
What are the key properties of (E)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
(E)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 377.49 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135442821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).