1-(2-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone

C19H19Cl2NO2S — CID 21187929

IUPAC1-(2-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone
SMILESCSc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OC2CCCC2)c1
InChIInChI=1S/C19H19Cl2NO2S/c1-25-13-6-7-14(19(8-13)24-12-4-2-3-5-12)18(23)9-15-16(20)10-22-11-17(15)21/h6-8,10-12H,2-5,9H2,1H3
InChIKeyQNTPMSQWAVBFJO-UHFFFAOYSA-N
MW396.34 g/mol
LogP5.86
Rot. Bonds6

About 1-(2-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone

1-(2-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone (PubChem CID 21187929) has the molecular formula C19H19Cl2NO2S and a molecular weight of 396.34 g/mol. Its IUPAC name is 1-(2-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(2-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone
PubChem CID21187929
Molecular FormulaC19H19Cl2NO2S
Molecular Weight396.34 g/mol
Exact Mass395.05
IUPAC Name1-(2-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone
SMILESCSc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OC2CCCC2)c1
InChIInChI=1S/C19H19Cl2NO2S/c1-25-13-6-7-14(19(8-13)24-12-4-2-3-5-12)18(23)9-15-16(20)10-22-11-17(15)21/h6-8,10-12H,2-5,9H2,1H3
InChIKeyQNTPMSQWAVBFJO-UHFFFAOYSA-N
XLogP5.86
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.34
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,5-dichloro-4-pyridinyl)-2-methoxy-4-methylsulfanylbenzamide
CID 2451367
[3-(2-Chloro-4-pyridinyl)thiophen-2-yl]-(2-methoxyphenyl)methanone
CID 145979241
3-(6-Chloro-3-pyridinyl)-7-fluoro-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18324898
3-(6-Chloro-3-pyridinyl)-6-fluoro-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18324931
3-(4-Chloro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 9887861
3-(2-Chloro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18324918
3-(6-Chloro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 18324954
2-(3,5-Dichloro-4-pyridinyl)-1-(4-methylsulfanyl-3-propan-2-yloxyphenyl)ethanone
CID 21187842
1-(3-Cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone
CID 21187950
2-(3,5-Dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxan-4-yloxy)phenyl]ethanone
CID 23204624
2-(3,5-Dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanone
CID 53651297
3,5-Dichloro-4-[2-(3-cyclopentyloxy-4-methylsulfanylphenyl)ethyl]pyridine
CID 54199567

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone?
The IUPAC name of 1-(2-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone (CID 21187929) is 1-(2-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone.
What is the SMILES notation for 1-(2-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone?
The canonical SMILES for 1-(2-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone is CSc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OC2CCCC2)c1.
What is the InChIKey of 1-(2-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone?
The InChIKey is QNTPMSQWAVBFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO2S/c1-25-13-6-7-14(19(8-13)24-12-4-2-3-5-12)18(23)9-15-16(20)10-22-11-17(15)21/h6-8,10-12H,2-5,9H2,1H3.
What are the key properties of 1-(2-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone?
1-(2-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone has a molecular weight of 396.34 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopentyloxy-4-methylsulfanylphenyl)-2-(3,5-dichloro-4-pyridinyl)ethanone is sourced from PubChem (CID 21187929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).