(Z)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide

C20H19N2O2S2+ — CID 135884150

IUPAC(Z)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide
SMILESCc1ccc(NC(=S)/C(=C(/O)c2cccs2)[n+]2cccc(CO)c2)cc1
InChIInChI=1S/C20H18N2O2S2/c1-14-6-8-16(9-7-14)21-20(25)18(19(24)17-5-3-11-26-17)22-10-2-4-15(12-22)13-23/h2-12,23H,13H2,1H3,(H-,21,24,25)/p+1
InChIKeyLYJRYAUBJLIAAW-UHFFFAOYSA-O
MW383.52 g/mol
LogP4.16
Rot. Bonds5

About (Z)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide

(Z)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide (PubChem CID 135884150) has the molecular formula C20H19N2O2S2+ and a molecular weight of 383.52 g/mol. Its IUPAC name is (Z)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide
PubChem CID135884150
Molecular FormulaC20H19N2O2S2+
Molecular Weight383.52 g/mol
Exact Mass383.09
IUPAC Name(Z)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide
SMILESCc1ccc(NC(=S)/C(=C(/O)c2cccs2)[n+]2cccc(CO)c2)cc1
InChIInChI=1S/C20H18N2O2S2/c1-14-6-8-16(9-7-14)21-20(25)18(19(24)17-5-3-11-26-17)22-10-2-4-15(12-22)13-23/h2-12,23H,13H2,1H3,(H-,21,24,25)/p+1
InChIKeyLYJRYAUBJLIAAW-UHFFFAOYSA-O
XLogP4.16
TPSA56.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-thiophen-2-ylprop-2-enethioamide
CID 135761531
3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide
CID 135761399
(E)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135887955
1-(2-chlorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methylanilino)-3-sulfanylideneprop-1-en-1-olate
CID 8715332
1-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methylanilino)-3-sulfanylideneprop-1-en-1-olate
CID 8715344
(Z)-N,3-bis(3,4-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135905975
3-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-phenylprop-2-enethioamide
CID 135761465
(E)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135401235
(E)-N-(3,5-dimethylphenyl)-3-(4-ethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135813716
(Z)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-fluorophenyl)-3-hydroxy-3-thiophen-2-ylprop-2-enethioamide
CID 135959048
(E)-3-(3,4-dichlorophenyl)-N-(3,5-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135982746
3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135561985

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide?
The IUPAC name of (Z)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide (CID 135884150) is (Z)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide.
What is the SMILES notation for (Z)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide?
The canonical SMILES for (Z)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide is Cc1ccc(NC(=S)/C(=C(/O)c2cccs2)[n+]2cccc(CO)c2)cc1.
What is the InChIKey of (Z)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide?
The InChIKey is LYJRYAUBJLIAAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18N2O2S2/c1-14-6-8-16(9-7-14)21-20(25)18(19(24)17-5-3-11-26-17)22-10-2-4-15(12-22)13-23/h2-12,23H,13H2,1H3,(H-,21,24,25)/p+1.
What are the key properties of (Z)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide?
(Z)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide has a molecular weight of 383.52 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide is sourced from PubChem (CID 135884150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).