[6-[2-(4-chlorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone

C18H19ClN2O2S — CID 55535867

IUPAC[6-[2-(4-chlorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(SCCOc2ccc(Cl)cc2)nc1)N1CCCC1
InChIInChI=1S/C18H19ClN2O2S/c19-15-4-6-16(7-5-15)23-11-12-24-17-8-3-14(13-20-17)18(22)21-9-1-2-10-21/h3-8,13H,1-2,9-12H2
InChIKeyCDZYEQVYOWKVFS-UHFFFAOYSA-N
MW362.88 g/mol
LogP4.14
Rot. Bonds6

About [6-[2-(4-chlorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone

[6-[2-(4-chlorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone (PubChem CID 55535867) has the molecular formula C18H19ClN2O2S and a molecular weight of 362.88 g/mol. Its IUPAC name is [6-[2-(4-chlorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[6-[2-(4-chlorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
PubChem CID55535867
Molecular FormulaC18H19ClN2O2S
Molecular Weight362.88 g/mol
Exact Mass362.09
IUPAC Name[6-[2-(4-chlorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(SCCOc2ccc(Cl)cc2)nc1)N1CCCC1
InChIInChI=1S/C18H19ClN2O2S/c19-15-4-6-16(7-5-15)23-11-12-24-17-8-3-14(13-20-17)18(22)21-9-1-2-10-21/h3-8,13H,1-2,9-12H2
InChIKeyCDZYEQVYOWKVFS-UHFFFAOYSA-N
XLogP4.14
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[6-[2-(4-fluorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 47021058
N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetamide
CID 32941899
[6-[3-(4-methoxyphenoxy)propylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 55578558
6-[3-(4-chlorophenoxy)propylsulfanyl]pyridine-3-carboxylic acid
CID 61304899
[4-(2-phenylsulfanylethoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 53283915
[6-[(2,6-dichlorophenyl)methylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 38081740
4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethyl]benzonitrile
CID 146107246
(6-methylsulfanyl-3-pyridinyl)-piperidin-1-ylmethanone
CID 142545270
[6-[2-(6-methyl-2-pyridinyl)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 166239507
4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid
CID 20992125
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone
CID 52559891
(4-ethylpiperazin-1-yl)-[6-(2-piperidin-1-ylethylsulfanyl)-3-pyridinyl]methanone
CID 46377940

Frequently Asked Questions

What is the IUPAC name of [6-[2-(4-chlorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [6-[2-(4-chlorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone (CID 55535867) is [6-[2-(4-chlorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [6-[2-(4-chlorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [6-[2-(4-chlorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(SCCOc2ccc(Cl)cc2)nc1)N1CCCC1.
What is the InChIKey of [6-[2-(4-chlorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The InChIKey is CDZYEQVYOWKVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2S/c19-15-4-6-16(7-5-15)23-11-12-24-17-8-3-14(13-20-17)18(22)21-9-1-2-10-21/h3-8,13H,1-2,9-12H2.
What are the key properties of [6-[2-(4-chlorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
[6-[2-(4-chlorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone has a molecular weight of 362.88 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(4-chlorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 55535867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).