2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-quinolin-2-yloxypyrrolidin-1-yl]ethanone

C21H19FN2O2S — CID 100739813

IUPAC2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-quinolin-2-yloxypyrrolidin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1)N1CC[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C21H19FN2O2S/c22-16-6-8-18(9-7-16)27-14-21(25)24-12-11-17(13-24)26-20-10-5-15-3-1-2-4-19(15)23-20/h1-10,17H,11-14H2/t17-/m1/s1
InChIKeySZYDCMMMJQXBRN-QGZVFWFLSA-N
MW382.46 g/mol
LogP4.15
Rot. Bonds5

About 2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-quinolin-2-yloxypyrrolidin-1-yl]ethanone

2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-quinolin-2-yloxypyrrolidin-1-yl]ethanone (PubChem CID 100739813) has the molecular formula C21H19FN2O2S and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-quinolin-2-yloxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-quinolin-2-yloxypyrrolidin-1-yl]ethanone
PubChem CID100739813
Molecular FormulaC21H19FN2O2S
Molecular Weight382.46 g/mol
Exact Mass382.12
IUPAC Name2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-quinolin-2-yloxypyrrolidin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1)N1CC[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C21H19FN2O2S/c22-16-6-8-18(9-7-16)27-14-21(25)24-12-11-17(13-24)26-20-10-5-15-3-1-2-4-19(15)23-20/h1-10,17H,11-14H2/t17-/m1/s1
InChIKeySZYDCMMMJQXBRN-QGZVFWFLSA-N
XLogP4.15
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)sulfanyl-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]ethanone
CID 90639191
2-(4-fluorophenyl)sulfanyl-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)ethanone
CID 90636191
3-phenylsulfanyl-1-(3-quinolin-2-yloxyazetidin-1-yl)propan-1-one
CID 122250433
(2-chlorophenyl)-(3-quinolin-2-yloxypyrrolidin-1-yl)methanone
CID 91815832
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-quinolin-2-yloxypyrrolidin-1-yl)propan-1-one
CID 91815868
pyridin-2-yl-(3-quinolin-2-yloxypyrrolidin-1-yl)methanone
CID 91815849
2-(4-fluorophenyl)sulfanyl-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]ethanone
CID 121163128
3-chloro-1-(3-quinolin-2-yloxyazetidin-1-yl)propan-1-one
CID 122250273
(3-fluoro-4-methoxyphenyl)-(3-quinolin-2-yloxypyrrolidin-1-yl)methanone
CID 91815865
(3S)-3-quinolin-2-yloxy-N-thiophen-2-ylpyrrolidine-1-carboxamide
CID 100740167
3-quinolin-2-yloxy-N-thiophen-2-ylpyrrolidine-1-carboxamide
CID 91815876
4-(3-quinolin-2-yloxypyrrolidine-1-carbonyl)benzonitrile
CID 91815852

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-quinolin-2-yloxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-quinolin-2-yloxypyrrolidin-1-yl]ethanone (CID 100739813) is 2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-quinolin-2-yloxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-quinolin-2-yloxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-quinolin-2-yloxypyrrolidin-1-yl]ethanone is O=C(CSc1ccc(F)cc1)N1CC[C@@H](Oc2ccc3ccccc3n2)C1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-quinolin-2-yloxypyrrolidin-1-yl]ethanone?
The InChIKey is SZYDCMMMJQXBRN-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H19FN2O2S/c22-16-6-8-18(9-7-16)27-14-21(25)24-12-11-17(13-24)26-20-10-5-15-3-1-2-4-19(15)23-20/h1-10,17H,11-14H2/t17-/m1/s1.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-quinolin-2-yloxypyrrolidin-1-yl]ethanone?
2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-quinolin-2-yloxypyrrolidin-1-yl]ethanone has a molecular weight of 382.46 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-1-[(3R)-3-quinolin-2-yloxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 100739813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).