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

C20H19N2O2S2+ — CID 135761399

IUPAC3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide
SMILESCc1cccc(NC(=S)C(=C(O)c2cccs2)[n+]2cccc(CO)c2)c1
InChIInChI=1S/C20H18N2O2S2/c1-14-5-2-7-16(11-14)21-20(25)18(19(24)17-8-4-10-26-17)22-9-3-6-15(12-22)13-23/h2-12,23H,13H2,1H3,(H-,21,24,25)/p+1
InChIKeyOYZKVPQQJPCRHV-UHFFFAOYSA-O
MW383.52 g/mol
LogP4.16
Rot. Bonds5

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

3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide (PubChem CID 135761399) has the molecular formula C20H19N2O2S2+ and a molecular weight of 383.52 g/mol. Its IUPAC name is 3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide.

Molecular Properties

Compound Name3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide
PubChem CID135761399
Molecular FormulaC20H19N2O2S2+
Molecular Weight383.52 g/mol
Exact Mass383.09
IUPAC Name3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide
SMILESCc1cccc(NC(=S)C(=C(O)c2cccs2)[n+]2cccc(CO)c2)c1
InChIInChI=1S/C20H18N2O2S2/c1-14-5-2-7-16(11-14)21-20(25)18(19(24)17-8-4-10-26-17)22-9-3-6-15(12-22)13-23/h2-12,23H,13H2,1H3,(H-,21,24,25)/p+1
InChIKeyOYZKVPQQJPCRHV-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

(Z)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide
CID 135884150
N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-thiophen-2-ylprop-2-enethioamide
CID 135761531
(E)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135887955
3-(3-chloroanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
CID 8715276
(Z)-N,3-bis(3,4-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135905975
(E)-N-(3,5-dimethylphenyl)-3-(4-ethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135813716
3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135561985
(E)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135401235
3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
CID 8861545
(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-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-phenylprop-2-enethioamide
CID 135761465
N-(3-chloro-2-methylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135849479

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide?
The IUPAC name of 3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide (CID 135761399) is 3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide.
What is the SMILES notation for 3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide?
The canonical SMILES for 3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide is Cc1cccc(NC(=S)C(=C(O)c2cccs2)[n+]2cccc(CO)c2)c1.
What is the InChIKey of 3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide?
The InChIKey is OYZKVPQQJPCRHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18N2O2S2/c1-14-5-2-7-16(11-14)21-20(25)18(19(24)17-8-4-10-26-17)22-9-3-6-15(12-22)13-23/h2-12,23H,13H2,1H3,(H-,21,24,25)/p+1.
What are the key properties of 3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide?
3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(3-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 3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide is sourced from PubChem (CID 135761399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).