1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride

C18H27ClN2O3S — CID 119935933

IUPAC1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
SMILESCOc1ccc(C2CCCN2C(=O)CC2CSCCN2)cc1OC.Cl
InChIInChI=1S/C18H26N2O3S.ClH/c1-22-16-6-5-13(10-17(16)23-2)15-4-3-8-20(15)18(21)11-14-12-24-9-7-19-14;/h5-6,10,14-15,19H,3-4,7-9,11-12H2,1-2H3;1H
InChIKeyFUVCBDLQVUSKOH-UHFFFAOYSA-N
MW386.95 g/mol
LogP2.88
Rot. Bonds5

About 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride

1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride (PubChem CID 119935933) has the molecular formula C18H27ClN2O3S and a molecular weight of 386.95 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
PubChem CID119935933
Molecular FormulaC18H27ClN2O3S
Molecular Weight386.95 g/mol
Exact Mass386.14
IUPAC Name1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
SMILESCOc1ccc(C2CCCN2C(=O)CC2CSCCN2)cc1OC.Cl
InChIInChI=1S/C18H26N2O3S.ClH/c1-22-16-6-5-13(10-17(16)23-2)15-4-3-8-20(15)18(21)11-14-12-24-9-7-19-14;/h5-6,10,14-15,19H,3-4,7-9,11-12H2,1-2H3;1H
InChIKeyFUVCBDLQVUSKOH-UHFFFAOYSA-N
XLogP2.88
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119700981
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119936713
1-[2-(4-fluorophenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119940114
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 119700970
3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 119700980
1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119700018
1-(2-thiomorpholin-3-ylacetyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119936904
1-[2-(2,3-dimethylphenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119939972
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
CID 18147710
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 18147717
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119935210
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride (CID 119935933) is 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride is COc1ccc(C2CCCN2C(=O)CC2CSCCN2)cc1OC.Cl.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
The InChIKey is FUVCBDLQVUSKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S.ClH/c1-22-16-6-5-13(10-17(16)23-2)15-4-3-8-20(15)18(21)11-14-12-24-9-7-19-14;/h5-6,10,14-15,19H,3-4,7-9,11-12H2,1-2H3;1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride has a molecular weight of 386.95 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride is sourced from PubChem (CID 119935933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).