(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide

C22H19N2O3S+ — CID 135982927

IUPAC(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESO/C(=C(\C(=S)Nc1ccccc1)[n+]1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H18N2O3S/c25-21(16-9-10-18-19(15-16)27-14-13-26-18)20(24-11-5-2-6-12-24)22(28)23-17-7-3-1-4-8-17/h1-12,15H,13-14H2,(H-,23,25,28)/p+1
InChIKeyBIYFCNSJISZZMK-UHFFFAOYSA-O
MW391.47 g/mol
LogP4.07
Rot. Bonds4

About (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135982927) has the molecular formula C22H19N2O3S+ and a molecular weight of 391.47 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID135982927
Molecular FormulaC22H19N2O3S+
Molecular Weight391.47 g/mol
Exact Mass391.11
IUPAC Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESO/C(=C(\C(=S)Nc1ccccc1)[n+]1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H18N2O3S/c25-21(16-9-10-18-19(15-16)27-14-13-26-18)20(24-11-5-2-6-12-24)22(28)23-17-7-3-1-4-8-17/h1-12,15H,13-14H2,(H-,23,25,28)/p+1
InChIKeyBIYFCNSJISZZMK-UHFFFAOYSA-O
XLogP4.07
TPSA54.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.07
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

(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135766327
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135876335
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 136577303
(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(prop-2-enylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 6273350
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
CID 4591472
(E)-3-anilino-1-naphthalen-2-yl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 6008693
(Z)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135870907
N-phenyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide
CID 102452440
(Z)-3-hydroxy-N-(3-methylphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135429866
(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethoxyanilino)-2-(4-ethylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 6162604
N-(anilinocarbamothioyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17100249
3-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate
CID 4258086

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135982927) is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide.
What is the SMILES notation for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The canonical SMILES for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide is O/C(=C(\C(=S)Nc1ccccc1)[n+]1ccccc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is BIYFCNSJISZZMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18N2O3S/c25-21(16-9-10-18-19(15-16)27-14-13-26-18)20(24-11-5-2-6-12-24)22(28)23-17-7-3-1-4-8-17/h1-12,15H,13-14H2,(H-,23,25,28)/p+1.
What are the key properties of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide?
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 391.47 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135982927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).