(2R)-N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-pyridin-1-ium-1-yl-3-thiophen-2-ylpropanimidothioate

C20H16N2O3S2 — CID 7777570

IUPAC(2R)-N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-pyridin-1-ium-1-yl-3-thiophen-2-ylpropanimidothioate
SMILESO=C(c1cccs1)[C@H](/C([S-])=N/Cc1ccc2c(c1)OCO2)[n+]1ccccc1
InChIInChI=1S/C20H16N2O3S2/c23-19(17-5-4-10-27-17)18(22-8-2-1-3-9-22)20(26)21-12-14-6-7-15-16(11-14)25-13-24-15/h1-11,18H,12-13H2/t18-/m1/s1
InChIKeyHDAOPUZFCHCSJW-GOSISDBHSA-N
MW396.49 g/mol
LogP3.33
Rot. Bonds6

About (2R)-N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-pyridin-1-ium-1-yl-3-thiophen-2-ylpropanimidothioate

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-pyridin-1-ium-1-yl-3-thiophen-2-ylpropanimidothioate (PubChem CID 7777570) has the molecular formula C20H16N2O3S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-pyridin-1-ium-1-yl-3-thiophen-2-ylpropanimidothioate.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-pyridin-1-ium-1-yl-3-thiophen-2-ylpropanimidothioate
PubChem CID7777570
Molecular FormulaC20H16N2O3S2
Molecular Weight396.49 g/mol
Exact Mass396.06
IUPAC Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-pyridin-1-ium-1-yl-3-thiophen-2-ylpropanimidothioate
SMILESO=C(c1cccs1)[C@H](/C([S-])=N/Cc1ccc2c(c1)OCO2)[n+]1ccccc1
InChIInChI=1S/C20H16N2O3S2/c23-19(17-5-4-10-27-17)18(22-8-2-1-3-9-22)20(26)21-12-14-6-7-15-16(11-14)25-13-24-15/h1-11,18H,12-13H2/t18-/m1/s1
InChIKeyHDAOPUZFCHCSJW-GOSISDBHSA-N
XLogP3.33
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.33
H-Bond Donors ≤ 50
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

4-(1,3-benzodioxol-5-ylmethoxy)-1-thiophen-2-ylbutan-1-one
CID 62031244
5-(1,3-benzodioxol-5-ylmethylsulfanyl)furan-2-carboxylic acid
CID 63942980
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 110348403
3-(1,3-benzodioxol-5-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
CID 5109371
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide
CID 6724715
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1470130
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 36681795
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(thiophene-2-carbonyl)benzamide
CID 51190159
N-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]thiophene-2-carboxamide
CID 113041829
3-(1,3-benzodioxol-5-ylimino)-1-thiophen-2-ylpropan-1-one
CID 91896852
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 6724675

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-pyridin-1-ium-1-yl-3-thiophen-2-ylpropanimidothioate?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-pyridin-1-ium-1-yl-3-thiophen-2-ylpropanimidothioate (CID 7777570) is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-pyridin-1-ium-1-yl-3-thiophen-2-ylpropanimidothioate.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-pyridin-1-ium-1-yl-3-thiophen-2-ylpropanimidothioate?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-pyridin-1-ium-1-yl-3-thiophen-2-ylpropanimidothioate is O=C(c1cccs1)[C@H](/C([S-])=N/Cc1ccc2c(c1)OCO2)[n+]1ccccc1.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-pyridin-1-ium-1-yl-3-thiophen-2-ylpropanimidothioate?
The InChIKey is HDAOPUZFCHCSJW-GOSISDBHSA-N. The full InChI is InChI=1S/C20H16N2O3S2/c23-19(17-5-4-10-27-17)18(22-8-2-1-3-9-22)20(26)21-12-14-6-7-15-16(11-14)25-13-24-15/h1-11,18H,12-13H2/t18-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-pyridin-1-ium-1-yl-3-thiophen-2-ylpropanimidothioate?
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-pyridin-1-ium-1-yl-3-thiophen-2-ylpropanimidothioate has a molecular weight of 396.49 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-pyridin-1-ium-1-yl-3-thiophen-2-ylpropanimidothioate is sourced from PubChem (CID 7777570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).