(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)-3-hydroxyprop-2-enethioamide

C28H33N2O2S+ — CID 135937847

IUPAC(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)-3-hydroxyprop-2-enethioamide
SMILESCCOc1ccc(NC(=S)/C(=C(/O)c2ccc(C)c(C)c2)[n+]2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H32N2O2S/c1-7-32-24-12-10-23(11-13-24)29-27(33)25(26(31)21-9-8-19(2)20(3)18-21)30-16-14-22(15-17-30)28(4,5)6/h8-18H,7H2,1-6H3,(H-,29,31,33)/p+1
InChIKeyUEXZKGSPMHWHSD-UHFFFAOYSA-O
MW461.65 g/mol
LogP6.61
Rot. Bonds6

About (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)-3-hydroxyprop-2-enethioamide

(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)-3-hydroxyprop-2-enethioamide (PubChem CID 135937847) has the molecular formula C28H33N2O2S+ and a molecular weight of 461.65 g/mol. Its IUPAC name is (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)-3-hydroxyprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)-3-hydroxyprop-2-enethioamide
PubChem CID135937847
Molecular FormulaC28H33N2O2S+
Molecular Weight461.65 g/mol
Exact Mass461.23
IUPAC Name(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)-3-hydroxyprop-2-enethioamide
SMILESCCOc1ccc(NC(=S)/C(=C(/O)c2ccc(C)c(C)c2)[n+]2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H32N2O2S/c1-7-32-24-12-10-23(11-13-24)29-27(33)25(26(31)21-9-8-19(2)20(3)18-21)30-16-14-22(15-17-30)28(4,5)6/h8-18H,7H2,1-6H3,(H-,29,31,33)/p+1
InChIKeyUEXZKGSPMHWHSD-UHFFFAOYSA-O
XLogP6.61
TPSA45.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 56.61
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

3-(3,4-dimethylphenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135797093
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
2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-ethoxyanilino)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
CID 3963194
(Z)-3-(3,4-dichlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135910131
2-(4-tert-butylpyridin-1-ium-1-yl)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-N-phenylprop-2-enethioamide
CID 135410724
2-(4-tert-butylpyridin-1-ium-1-yl)-N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide
CID 135481522
(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide
CID 135928621
3-(2-chlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761583
2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2-ethoxyanilino)-3-sulfanylidene-1-(2,4,5-trimethylphenyl)prop-1-en-1-olate
CID 3918024
(Z)-3-[4-(difluoromethoxy)phenyl]-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135922764
(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-(4-nitrophenyl)-N-phenylprop-2-enethioamide
CID 135906434

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)-3-hydroxyprop-2-enethioamide?
The IUPAC name of (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)-3-hydroxyprop-2-enethioamide (CID 135937847) is (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)-3-hydroxyprop-2-enethioamide.
What is the SMILES notation for (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)-3-hydroxyprop-2-enethioamide?
The canonical SMILES for (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)-3-hydroxyprop-2-enethioamide is CCOc1ccc(NC(=S)/C(=C(/O)c2ccc(C)c(C)c2)[n+]2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)-3-hydroxyprop-2-enethioamide?
The InChIKey is UEXZKGSPMHWHSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H32N2O2S/c1-7-32-24-12-10-23(11-13-24)29-27(33)25(26(31)21-9-8-19(2)20(3)18-21)30-16-14-22(15-17-30)28(4,5)6/h8-18H,7H2,1-6H3,(H-,29,31,33)/p+1.
What are the key properties of (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)-3-hydroxyprop-2-enethioamide?
(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)-3-hydroxyprop-2-enethioamide has a molecular weight of 461.65 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)-3-hydroxyprop-2-enethioamide is sourced from PubChem (CID 135937847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).