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

C19H19N2O3S+ — CID 136577303

IUPAC(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESC=CCNC(=S)/C(=C(\O)c1ccc2c(c1)OCCO2)[n+]1ccccc1
InChIInChI=1S/C19H18N2O3S/c1-2-8-20-19(25)17(21-9-4-3-5-10-21)18(22)14-6-7-15-16(13-14)24-12-11-23-15/h2-7,9-10,13H,1,8,11-12H2,(H-,20,22,25)/p+1
InChIKeySGDGUWDLFSNJBW-UHFFFAOYSA-O
MW355.44 g/mol
LogP2.73
Rot. Bonds5

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

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 136577303) has the molecular formula C19H19N2O3S+ and a molecular weight of 355.44 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-prop-2-enyl-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-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID136577303
Molecular FormulaC19H19N2O3S+
Molecular Weight355.44 g/mol
Exact Mass355.11
IUPAC Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESC=CCNC(=S)/C(=C(\O)c1ccc2c(c1)OCCO2)[n+]1ccccc1
InChIInChI=1S/C19H18N2O3S/c1-2-8-20-19(25)17(21-9-4-3-5-10-21)18(22)14-6-7-15-16(13-14)24-12-11-23-15/h2-7,9-10,13H,1,8,11-12H2,(H-,20,22,25)/p+1
InChIKeySGDGUWDLFSNJBW-UHFFFAOYSA-O
XLogP2.73
TPSA54.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-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
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135982927
(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
3-(2-bromophenyl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135498670
(E)-3-(3,4-dichlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-prop-2-enylprop-2-enethioamide
CID 135620292
(E)-3-(4-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-prop-2-enylprop-2-enethioamide
CID 135558432
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
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide
CID 38160838
N-(1,3-benzodioxol-5-ylmethyl)-3-(5-chlorothiophen-2-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135537800
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 7912701
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
CID 4591472

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-prop-2-enyl-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-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 136577303) is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-prop-2-enyl-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-prop-2-enyl-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-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide is C=CCNC(=S)/C(=C(\O)c1ccc2c(c1)OCCO2)[n+]1ccccc1.
What is the InChIKey of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is SGDGUWDLFSNJBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18N2O3S/c1-2-8-20-19(25)17(21-9-4-3-5-10-21)18(22)14-6-7-15-16(13-14)24-12-11-23-15/h2-7,9-10,13H,1,8,11-12H2,(H-,20,22,25)/p+1.
What are the key properties of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide?
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 355.44 g/mol, XLogP of 2.73, 5 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-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 136577303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).