(E)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide

C20H19N2OS2+ — CID 135401235

IUPAC(E)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
SMILESCc1cccc(C)c1NC(=S)/C(=C(\O)c1cccs1)[n+]1ccccc1
InChIInChI=1S/C20H18N2OS2/c1-14-8-6-9-15(2)17(14)21-20(24)18(22-11-4-3-5-12-22)19(23)16-10-7-13-25-16/h3-13H,1-2H3,(H-,21,23,24)/p+1
InChIKeyYVCNVCAVELTAQD-UHFFFAOYSA-O
MW367.52 g/mol
LogP4.98
Rot. Bonds4

About (E)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide

(E)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide (PubChem CID 135401235) has the molecular formula C20H19N2OS2+ and a molecular weight of 367.52 g/mol. Its IUPAC name is (E)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide.

Molecular Properties

Compound Name(E)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
PubChem CID135401235
Molecular FormulaC20H19N2OS2+
Molecular Weight367.52 g/mol
Exact Mass367.09
IUPAC Name(E)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
SMILESCc1cccc(C)c1NC(=S)/C(=C(\O)c1cccs1)[n+]1ccccc1
InChIInChI=1S/C20H18N2OS2/c1-14-8-6-9-15(2)17(14)21-20(24)18(22-11-4-3-5-12-22)19(23)16-10-7-13-25-16/h3-13H,1-2H3,(H-,21,23,24)/p+1
InChIKeyYVCNVCAVELTAQD-UHFFFAOYSA-O
XLogP4.98
TPSA36.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.98
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

(E)-3-hydroxy-N-(4-methylphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135887955
N-(3-chloro-2-methylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135849479
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-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135924665
3-(3,4-dichlorophenyl)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135498639
3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide
CID 135761399
(Z)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methylphenyl)-3-thiophen-2-ylprop-2-enethioamide
CID 135884150
2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide
CID 135443808
3-(3-ethylanilino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
CID 8861545
(Z)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-fluorophenyl)-3-hydroxy-3-thiophen-2-ylprop-2-enethioamide
CID 135959048
N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-thiophen-2-ylprop-2-enethioamide
CID 135761531
3-(3-chloroanilino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
CID 8715276

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide?
The IUPAC name of (E)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide (CID 135401235) is (E)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide.
What is the SMILES notation for (E)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide?
The canonical SMILES for (E)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide is Cc1cccc(C)c1NC(=S)/C(=C(\O)c1cccs1)[n+]1ccccc1.
What is the InChIKey of (E)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide?
The InChIKey is YVCNVCAVELTAQD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18N2OS2/c1-14-8-6-9-15(2)17(14)21-20(24)18(22-11-4-3-5-12-22)19(23)16-10-7-13-25-16/h3-13H,1-2H3,(H-,21,23,24)/p+1.
What are the key properties of (E)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide?
(E)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide has a molecular weight of 367.52 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide is sourced from PubChem (CID 135401235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).