2-(4-chlorophenyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone

C17H18ClNOS — CID 86952955

IUPAC2-(4-chlorophenyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(C2CCCN2C(=O)Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C17H18ClNOS/c1-12-4-9-16(21-12)15-3-2-10-19(15)17(20)11-13-5-7-14(18)8-6-13/h4-9,15H,2-3,10-11H2,1H3
InChIKeyQZIKCLNWZPKHTP-UHFFFAOYSA-N
MW319.86 g/mol
LogP4.62
Rot. Bonds3

About 2-(4-chlorophenyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone

2-(4-chlorophenyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 86952955) has the molecular formula C17H18ClNOS and a molecular weight of 319.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID86952955
Molecular FormulaC17H18ClNOS
Molecular Weight319.86 g/mol
Exact Mass319.08
IUPAC Name2-(4-chlorophenyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(C2CCCN2C(=O)Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C17H18ClNOS/c1-12-4-9-16(21-12)15-3-2-10-19(15)17(20)11-13-5-7-14(18)8-6-13/h4-9,15H,2-3,10-11H2,1H3
InChIKeyQZIKCLNWZPKHTP-UHFFFAOYSA-N
XLogP4.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid
CID 86779588
1-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 94041150
2-(4-chlorophenyl)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 94457878
3-cyclohexyl-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-1-one
CID 86952952
2-(4-chlorophenyl)-1-[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 50809054
2-(4-chlorophenyl)-1-(2-cyclopropylpyrrolidin-1-yl)ethanone
CID 110871785
2-(1-hydroxycyclohexyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone
CID 111538762
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 125145404
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 94080642
2-(4-chlorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)ethanone
CID 110871568
(4-methylphenyl)-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
CID 86952989
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 94041159

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone (CID 86952955) is 2-(4-chlorophenyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone is Cc1ccc(C2CCCN2C(=O)Cc2ccc(Cl)cc2)s1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is QZIKCLNWZPKHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNOS/c1-12-4-9-16(21-12)15-3-2-10-19(15)17(20)11-13-5-7-14(18)8-6-13/h4-9,15H,2-3,10-11H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 319.86 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 86952955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).