3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide

C19H17N2O2S2+ — CID 135561985

IUPAC3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
SMILESCOc1cccc(NC(=S)C(=C(O)c2cccs2)[n+]2ccccc2)c1
InChIInChI=1S/C19H16N2O2S2/c1-23-15-8-5-7-14(13-15)20-19(24)17(21-10-3-2-4-11-21)18(22)16-9-6-12-25-16/h2-13H,1H3,(H-,20,22,24)/p+1
InChIKeyCUPJQZWRSWRECP-UHFFFAOYSA-O
MW369.49 g/mol
LogP4.37
Rot. Bonds5

About 3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide

3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide (PubChem CID 135561985) has the molecular formula C19H17N2O2S2+ and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide.

Molecular Properties

Compound Name3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
PubChem CID135561985
Molecular FormulaC19H17N2O2S2+
Molecular Weight369.49 g/mol
Exact Mass369.07
IUPAC Name3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
SMILESCOc1cccc(NC(=S)C(=C(O)c2cccs2)[n+]2ccccc2)c1
InChIInChI=1S/C19H16N2O2S2/c1-23-15-8-5-7-14(13-15)20-19(24)17(21-10-3-2-4-11-21)18(22)16-9-6-12-25-16/h2-13H,1H3,(H-,20,22,24)/p+1
InChIKeyCUPJQZWRSWRECP-UHFFFAOYSA-O
XLogP4.37
TPSA45.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.37
H-Bond Donors ≤ 52
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

(E)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135887955
(Z)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135429870
(E)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135442821
(E)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135401235
3-(4-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761370
3-(2-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761364
(E)-3-(2-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135876385
1-(4-fluorophenyl)-3-(3-methoxyanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 3641425
1-(3-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea
CID 8000996
2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide
CID 135443808
(Z)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-fluorophenyl)-3-hydroxy-3-thiophen-2-ylprop-2-enethioamide
CID 135959048
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631489

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide?
The IUPAC name of 3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide (CID 135561985) is 3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide.
What is the SMILES notation for 3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide?
The canonical SMILES for 3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide is COc1cccc(NC(=S)C(=C(O)c2cccs2)[n+]2ccccc2)c1.
What is the InChIKey of 3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide?
The InChIKey is CUPJQZWRSWRECP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16N2O2S2/c1-23-15-8-5-7-14(13-15)20-19(24)17(21-10-3-2-4-11-21)18(22)16-9-6-12-25-16/h2-13H,1H3,(H-,20,22,24)/p+1.
What are the key properties of 3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide?
3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide has a molecular weight of 369.49 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide is sourced from PubChem (CID 135561985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).