3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate

C19H20N2O4S — CID 8653655

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
SMILESCC/N=C(\[S-])C(C(=O)c1ccc2c(c1)OCCO2)[n+]1cccc(CO)c1
InChIInChI=1S/C19H20N2O4S/c1-2-20-19(26)17(21-7-3-4-13(11-21)12-22)18(23)14-5-6-15-16(10-14)25-9-8-24-15/h3-7,10-11,17,22H,2,8-9,12H2,1H3
InChIKeyYSOFKNWOUWUXQG-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.63
Rot. Bonds6

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate (PubChem CID 8653655) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
PubChem CID8653655
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
SMILESCC/N=C(\[S-])C(C(=O)c1ccc2c(c1)OCCO2)[n+]1cccc(CO)c1
InChIInChI=1S/C19H20N2O4S/c1-2-20-19(26)17(21-7-3-4-13(11-21)12-22)18(23)14-5-6-15-16(10-14)25-9-8-24-15/h3-7,10-11,17,22H,2,8-9,12H2,1H3
InChIKeyYSOFKNWOUWUXQG-UHFFFAOYSA-N
XLogP1.63
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

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)-2-hydroxybutan-1-one
CID 103453009
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-1-one
CID 116552522
(2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 7353989
2-bromo-1-[24-(2-bromobutanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]butan-1-one
CID 102594149
ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate
CID 97035578
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-pyridin-1-ium-1-yl-3-thiophen-2-ylpropanimidothioate
CID 7777570
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one
CID 114873952
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-hydroxybutan-2-ylamino)propan-1-one
CID 82100610
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one
CID 116612294
2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutan-1-one
CID 82254705
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413998

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate (CID 8653655) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate is CC/N=C(\[S-])C(C(=O)c1ccc2c(c1)OCCO2)[n+]1cccc(CO)c1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate?
The InChIKey is YSOFKNWOUWUXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-2-20-19(26)17(21-7-3-4-13(11-21)12-22)18(23)14-5-6-15-16(10-14)25-9-8-24-15/h3-7,10-11,17,22H,2,8-9,12H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate has a molecular weight of 372.45 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate is sourced from PubChem (CID 8653655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).