3-(1,3-benzodioxol-5-yl)-N-(2-methylsulfanylethyl)-N-pyridin-2-ylprop-2-enamide

C18H18N2O3S — CID 175764120

IUPAC3-(1,3-benzodioxol-5-yl)-N-(2-methylsulfanylethyl)-N-pyridin-2-ylprop-2-enamide
SMILESCSCCN(C(=O)C=Cc1ccc2c(c1)OCO2)c1ccccn1
InChIInChI=1S/C18H18N2O3S/c1-24-11-10-20(17-4-2-3-9-19-17)18(21)8-6-14-5-7-15-16(12-14)23-13-22-15/h2-9,12H,10-11,13H2,1H3
InChIKeyBEUPCKWHSDVNLD-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.22
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-(2-methylsulfanylethyl)-N-pyridin-2-ylprop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-(2-methylsulfanylethyl)-N-pyridin-2-ylprop-2-enamide (PubChem CID 175764120) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(2-methylsulfanylethyl)-N-pyridin-2-ylprop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(2-methylsulfanylethyl)-N-pyridin-2-ylprop-2-enamide
PubChem CID175764120
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(2-methylsulfanylethyl)-N-pyridin-2-ylprop-2-enamide
SMILESCSCCN(C(=O)C=Cc1ccc2c(c1)OCO2)c1ccccn1
InChIInChI=1S/C18H18N2O3S/c1-24-11-10-20(17-4-2-3-9-19-17)18(21)8-6-14-5-7-15-16(12-14)23-13-22-15/h2-9,12H,10-11,13H2,1H3
InChIKeyBEUPCKWHSDVNLD-UHFFFAOYSA-N
XLogP3.22
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylphenyl)prop-2-enamide
CID 879645
(Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one
CID 51663355
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
3-(1,3-benzodioxol-5-yl)-N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)prop-2-enamide
CID 71960890
4-(1,3-benzodioxol-5-yl)-N-cyclohexyl-N-pyridin-2-ylbut-3-enamide
CID 123580869
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
(E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 115673467
(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-pyrimidin-2-ylmethyl]-N-methylprop-2-enamide
CID 102556732
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 55362882
(E)-3-(1,3-benzodioxol-5-yl)-N-phenyl-N-(1-sulfanylpropyl)prop-2-enamide
CID 146661400
(Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid
CID 5357561
methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-methylamino]acetate
CID 43407445

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(2-methylsulfanylethyl)-N-pyridin-2-ylprop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(2-methylsulfanylethyl)-N-pyridin-2-ylprop-2-enamide (CID 175764120) is 3-(1,3-benzodioxol-5-yl)-N-(2-methylsulfanylethyl)-N-pyridin-2-ylprop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(2-methylsulfanylethyl)-N-pyridin-2-ylprop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(2-methylsulfanylethyl)-N-pyridin-2-ylprop-2-enamide is CSCCN(C(=O)C=Cc1ccc2c(c1)OCO2)c1ccccn1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(2-methylsulfanylethyl)-N-pyridin-2-ylprop-2-enamide?
The InChIKey is BEUPCKWHSDVNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-24-11-10-20(17-4-2-3-9-19-17)18(21)8-6-14-5-7-15-16(12-14)23-13-22-15/h2-9,12H,10-11,13H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(2-methylsulfanylethyl)-N-pyridin-2-ylprop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-(2-methylsulfanylethyl)-N-pyridin-2-ylprop-2-enamide has a molecular weight of 342.42 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(2-methylsulfanylethyl)-N-pyridin-2-ylprop-2-enamide is sourced from PubChem (CID 175764120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).