2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid

C15H19NO3S — CID 82180569

IUPAC2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
SMILESCCC(SCC(=O)N1CCCc2ccccc21)C(=O)O
InChIInChI=1S/C15H19NO3S/c1-2-13(15(18)19)20-10-14(17)16-9-5-7-11-6-3-4-8-12(11)16/h3-4,6,8,13H,2,5,7,9-10H2,1H3,(H,18,19)
InChIKeyRUDZQFNLHAYISV-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.56
Rot. Bonds5

About 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 82180569) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID82180569
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
SMILESCCC(SCC(=O)N1CCCc2ccccc21)C(=O)O
InChIInChI=1S/C15H19NO3S/c1-2-13(15(18)19)20-10-14(17)16-9-5-7-11-6-3-4-8-12(11)16/h3-4,6,8,13H,2,5,7,9-10H2,1H3,(H,18,19)
InChIKeyRUDZQFNLHAYISV-UHFFFAOYSA-N
XLogP2.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-aminobutylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 66228685
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
2-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
CID 43385222
2-amino-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
CID 60919395
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-ethylpiperazin-1-yl)ethanone
CID 78789991
2-(3,4-dihydro-2H-quinoline-1-carbonylamino)butanoic acid
CID 61185072
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 858988
2-benzhydrylsulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 18275650
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone
CID 79682307
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]sulfanylpropan-1-one
CID 3609864
N-butan-2-yl-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]acetamide
CID 113159104
1,9-bis(3,4-dihydro-2H-quinolin-1-yl)nonane-1,9-dione
CID 5158868

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid (CID 82180569) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid is CCC(SCC(=O)N1CCCc2ccccc21)C(=O)O.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is RUDZQFNLHAYISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-2-13(15(18)19)20-10-14(17)16-9-5-7-11-6-3-4-8-12(11)16/h3-4,6,8,13H,2,5,7,9-10H2,1H3,(H,18,19).
What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid?
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 293.39 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 82180569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).