2-(2,4-dichlorophenoxy)-1-(3-thiophen-3-ylpyrrolidin-1-yl)ethanone

C16H15Cl2NO2S — CID 131702200

IUPAC2-(2,4-dichlorophenoxy)-1-(3-thiophen-3-ylpyrrolidin-1-yl)ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1CCC(c2ccsc2)C1
InChIInChI=1S/C16H15Cl2NO2S/c17-13-1-2-15(14(18)7-13)21-9-16(20)19-5-3-11(8-19)12-4-6-22-10-12/h1-2,4,6-7,10-11H,3,5,8-9H2
InChIKeyKFHQQJGDUVXFAO-UHFFFAOYSA-N
MW356.27 g/mol
LogP4.45
Rot. Bonds4

About 2-(2,4-dichlorophenoxy)-1-(3-thiophen-3-ylpyrrolidin-1-yl)ethanone

2-(2,4-dichlorophenoxy)-1-(3-thiophen-3-ylpyrrolidin-1-yl)ethanone (PubChem CID 131702200) has the molecular formula C16H15Cl2NO2S and a molecular weight of 356.27 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-(3-thiophen-3-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-(3-thiophen-3-ylpyrrolidin-1-yl)ethanone
PubChem CID131702200
Molecular FormulaC16H15Cl2NO2S
Molecular Weight356.27 g/mol
Exact Mass355.02
IUPAC Name2-(2,4-dichlorophenoxy)-1-(3-thiophen-3-ylpyrrolidin-1-yl)ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1CCC(c2ccsc2)C1
InChIInChI=1S/C16H15Cl2NO2S/c17-13-1-2-15(14(18)7-13)21-9-16(20)19-5-3-11(8-19)12-4-6-22-10-12/h1-2,4,6-7,10-11H,3,5,8-9H2
InChIKeyKFHQQJGDUVXFAO-UHFFFAOYSA-N
XLogP4.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 94929566
2-(2,4-dichlorophenoxy)-1-[3-(furan-2-yl)pyrrolidin-1-yl]ethanone
CID 110603811
1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 166893420
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
(2,4-dichlorophenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone
CID 90522375
1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 155952715
(3S)-1-[2-(2,4-dichlorophenoxy)acetyl]-N-ethylpyrrolidine-3-carboxamide
CID 97141170
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone;hydrochloride
CID 119592635
2-(2,4-dichlorophenoxy)-1-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethanone
CID 99903808
2-(2,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
CID 119644105
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one
CID 71819731
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone;hydrochloride
CID 119621544

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-(3-thiophen-3-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-(3-thiophen-3-ylpyrrolidin-1-yl)ethanone (CID 131702200) is 2-(2,4-dichlorophenoxy)-1-(3-thiophen-3-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-(3-thiophen-3-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-(3-thiophen-3-ylpyrrolidin-1-yl)ethanone is O=C(COc1ccc(Cl)cc1Cl)N1CCC(c2ccsc2)C1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-(3-thiophen-3-ylpyrrolidin-1-yl)ethanone?
The InChIKey is KFHQQJGDUVXFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO2S/c17-13-1-2-15(14(18)7-13)21-9-16(20)19-5-3-11(8-19)12-4-6-22-10-12/h1-2,4,6-7,10-11H,3,5,8-9H2.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-(3-thiophen-3-ylpyrrolidin-1-yl)ethanone?
2-(2,4-dichlorophenoxy)-1-(3-thiophen-3-ylpyrrolidin-1-yl)ethanone has a molecular weight of 356.27 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-(3-thiophen-3-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 131702200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).