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

C19H17N2OS2+ — CID 135887955

IUPAC(E)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
SMILESCc1ccc(NC(=S)/C(=C(\O)c2cccs2)[n+]2ccccc2)cc1
InChIInChI=1S/C19H16N2OS2/c1-14-7-9-15(10-8-14)20-19(23)17(21-11-3-2-4-12-21)18(22)16-6-5-13-24-16/h2-13H,1H3,(H-,20,22,23)/p+1
InChIKeyPGCXQTHLWHWXGC-UHFFFAOYSA-O
MW353.49 g/mol
LogP4.67
Rot. Bonds4

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

(E)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide (PubChem CID 135887955) has the molecular formula C19H17N2OS2+ and a molecular weight of 353.49 g/mol. Its IUPAC name is (E)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
PubChem CID135887955
Molecular FormulaC19H17N2OS2+
Molecular Weight353.49 g/mol
Exact Mass353.08
IUPAC Name(E)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
SMILESCc1ccc(NC(=S)/C(=C(\O)c2cccs2)[n+]2ccccc2)cc1
InChIInChI=1S/C19H16N2OS2/c1-14-7-9-15(10-8-14)20-19(23)17(21-11-3-2-4-12-21)18(22)16-6-5-13-24-16/h2-13H,1H3,(H-,20,22,23)/p+1
InChIKeyPGCXQTHLWHWXGC-UHFFFAOYSA-O
XLogP4.67
TPSA36.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.67
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-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide
CID 135884150
(E)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135401235
3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135561985
N-(3-chloro-2-methylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135849479
(Z)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-fluorophenyl)-3-hydroxy-3-thiophen-2-ylprop-2-enethioamide
CID 135959048
(E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135539661
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
3-(4-chlorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761548
3-(4-fluorophenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135413098
3-(3,4-dimethylphenyl)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135797093
2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide
CID 135443808

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide?
The IUPAC name of (E)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide (CID 135887955) is (E)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide.
What is the SMILES notation for (E)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide?
The canonical SMILES for (E)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide is Cc1ccc(NC(=S)/C(=C(\O)c2cccs2)[n+]2ccccc2)cc1.
What is the InChIKey of (E)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide?
The InChIKey is PGCXQTHLWHWXGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16N2OS2/c1-14-7-9-15(10-8-14)20-19(23)17(21-11-3-2-4-12-21)18(22)16-6-5-13-24-16/h2-13H,1H3,(H-,20,22,23)/p+1.
What are the key properties of (E)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide?
(E)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide has a molecular weight of 353.49 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide is sourced from PubChem (CID 135887955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).