2-(2-aminobutylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

C15H22N2OS — CID 66228685

IUPAC2-(2-aminobutylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCCC(N)CSCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C15H22N2OS/c1-2-13(16)10-19-11-15(18)17-9-5-7-12-6-3-4-8-14(12)17/h3-4,6,8,13H,2,5,7,9-11,16H2,1H3
InChIKeyXMRLIPBBYQFWJO-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.44
Rot. Bonds5

About 2-(2-aminobutylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

2-(2-aminobutylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 66228685) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-(2-aminobutylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-aminobutylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID66228685
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name2-(2-aminobutylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCCC(N)CSCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C15H22N2OS/c1-2-13(16)10-19-11-15(18)17-9-5-7-12-6-3-4-8-14(12)17/h3-4,6,8,13H,2,5,7,9-11,16H2,1H3
InChIKeyXMRLIPBBYQFWJO-UHFFFAOYSA-N
XLogP2.44
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
CID 43385222
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone
CID 79682307
2-amino-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
CID 60919395
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
CID 82180569
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]sulfanylpropan-1-one
CID 3609864
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-ethylpiperazin-1-yl)ethanone
CID 78789991
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
2-(azetidin-3-ylmethylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 66287794
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 715290
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 858988
3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide
CID 43120466
N-butan-2-yl-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]acetamide
CID 113159104

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-(2-aminobutylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 66228685) is 2-(2-aminobutylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-(2-aminobutylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-(2-aminobutylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is CCC(N)CSCC(=O)N1CCCc2ccccc21.
What is the InChIKey of 2-(2-aminobutylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is XMRLIPBBYQFWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-2-13(16)10-19-11-15(18)17-9-5-7-12-6-3-4-8-14(12)17/h3-4,6,8,13H,2,5,7,9-11,16H2,1H3.
What are the key properties of 2-(2-aminobutylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-(2-aminobutylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 278.42 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 66228685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).