tert-butyl N-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate

C18H26N2O3S — CID 84553563

IUPACtert-butyl N-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C18H26N2O3S/c1-18(2,3)23-17(22)19-10-12-24-13-16(21)20-11-6-8-14-7-4-5-9-15(14)20/h4-5,7,9H,6,8,10-13H2,1-3H3,(H,19,22)
InChIKeyCXOSSKIHAYMHEO-UHFFFAOYSA-N
MW350.48 g/mol
LogP3.22
Rot. Bonds5

About tert-butyl N-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate

tert-butyl N-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate (PubChem CID 84553563) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate
PubChem CID84553563
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Nametert-butyl N-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C18H26N2O3S/c1-18(2,3)23-17(22)19-10-12-24-13-16(21)20-11-6-8-14-7-4-5-9-15(14)20/h4-5,7,9H,6,8,10-13H2,1-3H3,(H,19,22)
InChIKeyCXOSSKIHAYMHEO-UHFFFAOYSA-N
XLogP3.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)ethyl]carbamate
CID 84551509
tert-butyl N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]carbamate
CID 112757446
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate
CID 156857843
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]sulfanylpropan-1-one
CID 3609864
2-amino-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
CID 60919395
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734594
tert-butyl N-[3-[[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111885815
2-[(2-methylpropan-2-yl)oxy]-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone
CID 112605474
tert-butyl N-[2-[[N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111560237
2-(azetidin-3-ylmethylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 66287794
tert-butyl N-(3,4-dihydro-2H-quinolin-1-yl)carbamate
CID 150205749
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone
CID 79682307

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate (CID 84553563) is tert-butyl N-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate is CC(C)(C)OC(=O)NCCSCC(=O)N1CCCc2ccccc21.
What is the InChIKey of tert-butyl N-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate?
The InChIKey is CXOSSKIHAYMHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-18(2,3)23-17(22)19-10-12-24-13-16(21)20-11-6-8-14-7-4-5-9-15(14)20/h4-5,7,9H,6,8,10-13H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate?
tert-butyl N-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate has a molecular weight of 350.48 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate is sourced from PubChem (CID 84553563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).