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

C19H21NO3S — CID 51152883

IUPAC(E)-3-(2,4-dimethoxyphenyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCCC2c2cccs2)c(OC)c1
InChIInChI=1S/C19H21NO3S/c1-22-15-9-7-14(17(13-15)23-2)8-10-19(21)20-11-3-5-16(20)18-6-4-12-24-18/h4,6-10,12-13,16H,3,5,11H2,1-2H3/b10-8+
InChIKeyQDKOGHGUUJOWSC-CSKARUKUSA-N
MW343.45 g/mol
LogP4.14
Rot. Bonds5

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

(E)-3-(2,4-dimethoxyphenyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one (PubChem CID 51152883) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (E)-3-(2,4-dimethoxyphenyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-dimethoxyphenyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one
PubChem CID51152883
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(E)-3-(2,4-dimethoxyphenyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCCC2c2cccs2)c(OC)c1
InChIInChI=1S/C19H21NO3S/c1-22-15-9-7-14(17(13-15)23-2)8-10-19(21)20-11-3-5-16(20)18-6-4-12-24-18/h4,6-10,12-13,16H,3,5,11H2,1-2H3/b10-8+
InChIKeyQDKOGHGUUJOWSC-CSKARUKUSA-N
XLogP4.14
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 ≤ 54.14
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)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 42907920
(2S)-N-(2,4-dimethoxyphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503207
(E)-4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)but-2-enoic acid
CID 54874829
(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 46637134
(3-amino-5-methoxyphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 78984399
1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 102603138
N-(2,4-dimethoxyphenyl)-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide
CID 17415661
N-(2,4-dimethoxyphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446731
N-(3,5-dimethoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 20895956
(E)-3-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 42919837
(E)-3-(5-bromo-2-methoxyphenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 42907656
(E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 46636964

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethoxyphenyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-dimethoxyphenyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one (CID 51152883) is (E)-3-(2,4-dimethoxyphenyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-dimethoxyphenyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-dimethoxyphenyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCCC2c2cccs2)c(OC)c1.
What is the InChIKey of (E)-3-(2,4-dimethoxyphenyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one?
The InChIKey is QDKOGHGUUJOWSC-CSKARUKUSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-22-15-9-7-14(17(13-15)23-2)8-10-19(21)20-11-3-5-16(20)18-6-4-12-24-18/h4,6-10,12-13,16H,3,5,11H2,1-2H3/b10-8+.
What are the key properties of (E)-3-(2,4-dimethoxyphenyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one?
(E)-3-(2,4-dimethoxyphenyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one has a molecular weight of 343.45 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethoxyphenyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 51152883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).