[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

C23H22N2O3S — CID 16617876

IUPAC[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCc1ccc(SCCNC(=O)COC(=O)/C=C/c2cccc3cccnc23)cc1
InChIInChI=1S/C23H22N2O3S/c1-17-7-10-20(11-8-17)29-15-14-24-21(26)16-28-22(27)12-9-19-5-2-4-18-6-3-13-25-23(18)19/h2-13H,14-16H2,1H3,(H,24,26)/b12-9+
InChIKeyKWVYOYNXQZIUHC-FMIVXFBMSA-N
MW406.51 g/mol
LogP4.01
Rot. Bonds8

About [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16617876) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16617876
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCc1ccc(SCCNC(=O)COC(=O)/C=C/c2cccc3cccnc23)cc1
InChIInChI=1S/C23H22N2O3S/c1-17-7-10-20(11-8-17)29-15-14-24-21(26)16-28-22(27)12-9-19-5-2-4-18-6-3-13-25-23(18)19/h2-13H,14-16H2,1H3,(H,24,26)/b12-9+
InChIKeyKWVYOYNXQZIUHC-FMIVXFBMSA-N
XLogP4.01
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607784
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607713
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617886
(3,3-dimethyl-2-oxobutyl) (E)-3-quinolin-8-ylprop-2-enoate
CID 16607648
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607687
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617741
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8858832
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 55562408
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607705
[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607830
(2-chloro-7,8-dimethylquinolin-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16608148
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608076

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16617876) is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is Cc1ccc(SCCNC(=O)COC(=O)/C=C/c2cccc3cccnc23)cc1.
What is the InChIKey of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is KWVYOYNXQZIUHC-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-17-7-10-20(11-8-17)29-15-14-24-21(26)16-28-22(27)12-9-19-5-2-4-18-6-3-13-25-23(18)19/h2-13H,14-16H2,1H3,(H,24,26)/b12-9+.
What are the key properties of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 406.51 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16617876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).