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

C22H20ClN2O2S+ — CID 135761583

IUPAC3-(2-chlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCCOc1ccc(NC(=S)C(=C(O)c2ccccc2Cl)[n+]2ccccc2)cc1
InChIInChI=1S/C22H19ClN2O2S/c1-2-27-17-12-10-16(11-13-17)24-22(28)20(25-14-6-3-7-15-25)21(26)18-8-4-5-9-19(18)23/h3-15H,2H2,1H3,(H-,24,26,28)/p+1
InChIKeyMUMPTPYBMYBQJZ-UHFFFAOYSA-O
MW411.93 g/mol
LogP5.35
Rot. Bonds6

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

3-(2-chlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135761583) has the molecular formula C22H20ClN2O2S+ and a molecular weight of 411.93 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID135761583
Molecular FormulaC22H20ClN2O2S+
Molecular Weight411.93 g/mol
Exact Mass411.09
IUPAC Name3-(2-chlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCCOc1ccc(NC(=S)C(=C(O)c2ccccc2Cl)[n+]2ccccc2)cc1
InChIInChI=1S/C22H19ClN2O2S/c1-2-27-17-12-10-16(11-13-17)24-22(28)20(25-14-6-3-7-15-25)21(26)18-8-4-5-9-19(18)23/h3-15H,2H2,1H3,(H-,24,26,28)/p+1
InChIKeyMUMPTPYBMYBQJZ-UHFFFAOYSA-O
XLogP5.35
TPSA45.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 55.35
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-(3,4-dichlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135910131
(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-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)-3-hydroxyprop-2-enethioamide
CID 135937847
1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 8658729
(Z)-N-(4-ethoxyphenyl)-3-hydroxy-2-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]-3-(4-methylphenyl)prop-2-enethioamide
CID 135873517
1-(3-chlorophenyl)-3-(4-ethoxyanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 4528283
3-(5-chlorothiophen-2-yl)-N-(2-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761274
[(1S)-1-(2-chlorophenyl)-2-[(4-ethoxyphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8658731
4-[2-(2-chlorobenzoyl)hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 4545792
(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2,5-dichlorophenyl)-3-hydroxy-N-phenylprop-2-enethioamide
CID 135931458
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The IUPAC name of 3-(2-chlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135761583) is 3-(2-chlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide is CCOc1ccc(NC(=S)C(=C(O)c2ccccc2Cl)[n+]2ccccc2)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is MUMPTPYBMYBQJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19ClN2O2S/c1-2-27-17-12-10-16(11-13-17)24-22(28)20(25-14-6-3-7-15-25)21(26)18-8-4-5-9-19(18)23/h3-15H,2H2,1H3,(H-,24,26,28)/p+1.
What are the key properties of 3-(2-chlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
3-(2-chlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 411.93 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135761583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).