(E)-3-(3,4-dimethoxyphenyl)-1-(3-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one

C19H21NO3S — CID 131702985

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-(3-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCC(c3cccs3)C2)cc1OC
InChIInChI=1S/C19H21NO3S/c1-22-16-7-5-14(12-17(16)23-2)6-8-19(21)20-10-9-15(13-20)18-4-3-11-24-18/h3-8,11-12,15H,9-10,13H2,1-2H3/b8-6+
InChIKeyWGMQWLBCYGTINT-SOFGYWHQSA-N
MW343.45 g/mol
LogP3.79
Rot. Bonds5

About (E)-3-(3,4-dimethoxyphenyl)-1-(3-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-1-(3-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one (PubChem CID 131702985) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-(3-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-(3-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one
PubChem CID131702985
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-(3-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCC(c3cccs3)C2)cc1OC
InChIInChI=1S/C19H21NO3S/c1-22-16-7-5-14(12-17(16)23-2)6-8-19(21)20-10-9-15(13-20)18-4-3-11-24-18/h3-8,11-12,15H,9-10,13H2,1-2H3/b8-6+
InChIKeyWGMQWLBCYGTINT-SOFGYWHQSA-N
XLogP3.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295888
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295899
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-(3,4-dimethoxyphenyl)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 2346046
(E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 117055158
(E)-3-phenyl-1-(4-thiophen-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 71786847
(E)-3-(3,4-dimethoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one
CID 121146992
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
3-(3,4-dimethoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 126791903
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(E)-3-(3,4-dimethoxyphenyl)-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]prop-2-en-1-one
CID 99884092
[2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate
CID 108754214

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-(3-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-(3-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one (CID 131702985) is (E)-3-(3,4-dimethoxyphenyl)-1-(3-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-(3-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-(3-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCC(c3cccs3)C2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-(3-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one?
The InChIKey is WGMQWLBCYGTINT-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-22-16-7-5-14(12-17(16)23-2)6-8-19(21)20-10-9-15(13-20)18-4-3-11-24-18/h3-8,11-12,15H,9-10,13H2,1-2H3/b8-6+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-(3-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-(3-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one has a molecular weight of 343.45 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-(3-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 131702985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).