[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-ethyl-4-methylquinoline-3-carboxylate

C24H24N2O3S — CID 18276425

IUPAC[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-ethyl-4-methylquinoline-3-carboxylate
SMILESC=CCSc1ccccc1NC(=O)COC(=O)c1c(CC)nc2ccccc2c1C
InChIInChI=1S/C24H24N2O3S/c1-4-14-30-21-13-9-8-12-20(21)26-22(27)15-29-24(28)23-16(3)17-10-6-7-11-19(17)25-18(23)5-2/h4,6-13H,1,5,14-15H2,2-3H3,(H,26,27)
InChIKeyGCNPXVDRNWYJKM-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.18
Rot. Bonds8

About [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-ethyl-4-methylquinoline-3-carboxylate

[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-ethyl-4-methylquinoline-3-carboxylate (PubChem CID 18276425) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-ethyl-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-ethyl-4-methylquinoline-3-carboxylate
PubChem CID18276425
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-ethyl-4-methylquinoline-3-carboxylate
SMILESC=CCSc1ccccc1NC(=O)COC(=O)c1c(CC)nc2ccccc2c1C
InChIInChI=1S/C24H24N2O3S/c1-4-14-30-21-13-9-8-12-20(21)26-22(27)15-29-24(28)23-16(3)17-10-6-7-11-19(17)25-18(23)5-2/h4,6-13H,1,5,14-15H2,2-3H3,(H,26,27)
InChIKeyGCNPXVDRNWYJKM-UHFFFAOYSA-N
XLogP5.18
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8536301
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8536278
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7501904
[2-oxo-2-(propylamino)ethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502181
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847154
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8668101
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825008
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8668121
[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 4-(acetamidomethyl)benzoate
CID 18197236
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502572
ethyl N-(2-prop-2-enylsulfanylphenyl)carbamate
CID 60661108
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 30237867

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-ethyl-4-methylquinoline-3-carboxylate?
The IUPAC name of [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-ethyl-4-methylquinoline-3-carboxylate (CID 18276425) is [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-ethyl-4-methylquinoline-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-ethyl-4-methylquinoline-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-ethyl-4-methylquinoline-3-carboxylate is C=CCSc1ccccc1NC(=O)COC(=O)c1c(CC)nc2ccccc2c1C.
What is the InChIKey of [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-ethyl-4-methylquinoline-3-carboxylate?
The InChIKey is GCNPXVDRNWYJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-4-14-30-21-13-9-8-12-20(21)26-22(27)15-29-24(28)23-16(3)17-10-6-7-11-19(17)25-18(23)5-2/h4,6-13H,1,5,14-15H2,2-3H3,(H,26,27).
What are the key properties of [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-ethyl-4-methylquinoline-3-carboxylate?
[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-ethyl-4-methylquinoline-3-carboxylate has a molecular weight of 420.53 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-ethyl-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 18276425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).