[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate

C25H23NO3S — CID 7842931

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
SMILESO=C(OCC(=O)N1CCCc2ccccc21)[C@@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C25H23NO3S/c27-23(26-17-9-13-19-10-7-8-16-22(19)26)18-29-25(28)24(20-11-3-1-4-12-20)30-21-14-5-2-6-15-21/h1-8,10-12,14-16,24H,9,13,17-18H2/t24-/m0/s1
InChIKeySNUNTZYQEMAJRC-DEOSSOPVSA-N
MW417.53 g/mol
LogP5.04
Rot. Bonds6

About [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate (PubChem CID 7842931) has the molecular formula C25H23NO3S and a molecular weight of 417.53 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
PubChem CID7842931
Molecular FormulaC25H23NO3S
Molecular Weight417.53 g/mol
Exact Mass417.14
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
SMILESO=C(OCC(=O)N1CCCc2ccccc21)[C@@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C25H23NO3S/c27-23(26-17-9-13-19-10-7-8-16-22(19)26)18-29-25(28)24(20-11-3-1-4-12-20)30-21-14-5-2-6-15-21/h1-8,10-12,14-16,24H,9,13,17-18H2/t24-/m0/s1
InChIKeySNUNTZYQEMAJRC-DEOSSOPVSA-N
XLogP5.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenyl-2-phenylsulfanylethanone
CID 1271070
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzoate
CID 2361400
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]ethanone
CID 2361983
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-phenylacetate
CID 55319315
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887079
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132912
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)butanoate
CID 60541629
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7754876
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867443
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-phenylphenoxy)ethanone
CID 2788983
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2401723

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate (CID 7842931) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate is O=C(OCC(=O)N1CCCc2ccccc21)[C@@H](Sc1ccccc1)c1ccccc1.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate?
The InChIKey is SNUNTZYQEMAJRC-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23NO3S/c27-23(26-17-9-13-19-10-7-8-16-22(19)26)18-29-25(28)24(20-11-3-1-4-12-20)30-21-14-5-2-6-15-21/h1-8,10-12,14-16,24H,9,13,17-18H2/t24-/m0/s1.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate has a molecular weight of 417.53 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate is sourced from PubChem (CID 7842931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).