1-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethenyl]-3-phenylpyrrolidine

C20H21NO2S — CID 178137252

IUPAC1-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethenyl]-3-phenylpyrrolidine
SMILESC(=C/N1CCC(c2ccccc2)C1)\Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21NO2S/c1-2-4-16(5-3-1)17-8-9-21(15-17)10-13-24-18-6-7-19-20(14-18)23-12-11-22-19/h1-7,10,13-14,17H,8-9,11-12,15H2/b13-10+
InChIKeyVNRJNNBKMFDWFF-JLHYYAGUSA-N
MW339.46 g/mol
LogP4.51
Rot. Bonds4

About 1-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethenyl]-3-phenylpyrrolidine

1-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethenyl]-3-phenylpyrrolidine (PubChem CID 178137252) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethenyl]-3-phenylpyrrolidine.

Molecular Properties

Compound Name1-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethenyl]-3-phenylpyrrolidine
PubChem CID178137252
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name1-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethenyl]-3-phenylpyrrolidine
SMILESC(=C/N1CCC(c2ccccc2)C1)\Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21NO2S/c1-2-4-16(5-3-1)17-8-9-21(15-17)10-13-24-18-6-7-19-20(14-18)23-12-11-22-19/h1-7,10,13-14,17H,8-9,11-12,15H2/b13-10+
InChIKeyVNRJNNBKMFDWFF-JLHYYAGUSA-N
XLogP4.51
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethenyl]-3-phenylpyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-(3-phenylpyrrolidin-1-yl)prop-2-en-1-one
CID 178137483
(3S)-3-phenylpyrrolidine-1-carbaldehyde
CID 175059746
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-(3-methylphenyl)pyrrolidine
CID 178137340
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 667446
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]urea
CID 125155199
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpiperidine-2,6-dione
CID 45032013
(NZ)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3S)-3-phenylpyrrolidin-1-yl]butylidene]hydroxylamine
CID 7367290
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-phenylpyrrolidine
CID 173048470
3-phenyl-1-(3,7,8,9-tetrahydro-2H-pyrano[3,2-h][1,4]benzodioxin-7-ylmethyl)pyrrolidine;hydrochloride
CID 67914745
7-phenyl-2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene
CID 15163004
3-(2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carbaldehyde
CID 90752035
3-(4-chlorophenyl)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine
CID 155273075

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethenyl]-3-phenylpyrrolidine?
The IUPAC name of 1-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethenyl]-3-phenylpyrrolidine (CID 178137252) is 1-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethenyl]-3-phenylpyrrolidine.
What is the SMILES notation for 1-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethenyl]-3-phenylpyrrolidine?
The canonical SMILES for 1-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethenyl]-3-phenylpyrrolidine is C(=C/N1CCC(c2ccccc2)C1)\Sc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethenyl]-3-phenylpyrrolidine?
The InChIKey is VNRJNNBKMFDWFF-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-2-4-16(5-3-1)17-8-9-21(15-17)10-13-24-18-6-7-19-20(14-18)23-12-11-22-19/h1-7,10,13-14,17H,8-9,11-12,15H2/b13-10+.
What are the key properties of 1-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethenyl]-3-phenylpyrrolidine?
1-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethenyl]-3-phenylpyrrolidine has a molecular weight of 339.46 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethenyl]-3-phenylpyrrolidine is sourced from PubChem (CID 178137252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).