[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(thiophene-3-carbonylamino)butanoate

C21H24N2O4S — CID 46518997

IUPAC[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(thiophene-3-carbonylamino)butanoate
SMILESCC(OC(=O)CCCNC(=O)c1ccsc1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C21H24N2O4S/c1-15(21(26)23-12-5-7-16-6-2-3-8-18(16)23)27-19(24)9-4-11-22-20(25)17-10-13-28-14-17/h2-3,6,8,10,13-15H,4-5,7,9,11-12H2,1H3,(H,22,25)
InChIKeyNHVANHNPPHTCJZ-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.17
Rot. Bonds7

About [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(thiophene-3-carbonylamino)butanoate

[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(thiophene-3-carbonylamino)butanoate (PubChem CID 46518997) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(thiophene-3-carbonylamino)butanoate.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(thiophene-3-carbonylamino)butanoate
PubChem CID46518997
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(thiophene-3-carbonylamino)butanoate
SMILESCC(OC(=O)CCCNC(=O)c1ccsc1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C21H24N2O4S/c1-15(21(26)23-12-5-7-16-6-2-3-8-18(16)23)27-19(24)9-4-11-22-20(25)17-10-13-28-14-17/h2-3,6,8,10,13-15H,4-5,7,9,11-12H2,1H3,(H,22,25)
InChIKeyNHVANHNPPHTCJZ-UHFFFAOYSA-N
XLogP3.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783234
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 4840906
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(2,5-dioxoimidazolidin-1-yl)butanoate
CID 51968196
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734594
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 29246718
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16516050
[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate
CID 36644404
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 2426464
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18157994
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate
CID 7196346
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 42972023
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
CID 46797055

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(thiophene-3-carbonylamino)butanoate?
The IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(thiophene-3-carbonylamino)butanoate (CID 46518997) is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(thiophene-3-carbonylamino)butanoate.
What is the SMILES notation for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(thiophene-3-carbonylamino)butanoate?
The canonical SMILES for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(thiophene-3-carbonylamino)butanoate is CC(OC(=O)CCCNC(=O)c1ccsc1)C(=O)N1CCCc2ccccc21.
What is the InChIKey of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(thiophene-3-carbonylamino)butanoate?
The InChIKey is NHVANHNPPHTCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-15(21(26)23-12-5-7-16-6-2-3-8-18(16)23)27-19(24)9-4-11-22-20(25)17-10-13-28-14-17/h2-3,6,8,10,13-15H,4-5,7,9,11-12H2,1H3,(H,22,25).
What are the key properties of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(thiophene-3-carbonylamino)butanoate?
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(thiophene-3-carbonylamino)butanoate has a molecular weight of 400.50 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(thiophene-3-carbonylamino)butanoate is sourced from PubChem (CID 46518997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).