(E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-quinolin-8-ylprop-2-enamide

C22H21N3O2S — CID 51333791

IUPAC(E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-quinolin-8-ylprop-2-enamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)/C=C/c1cccc2cccnc12
InChIInChI=1S/C22H21N3O2S/c1-25(15-20(26)24-18-10-3-4-11-19(18)28-2)21(27)13-12-17-8-5-7-16-9-6-14-23-22(16)17/h3-14H,15H2,1-2H3,(H,24,26)/b13-12+
InChIKeyXPFTZPLJMWCJBC-OUKQBFOZSA-N
MW391.50 g/mol
LogP4.07
Rot. Bonds6

About (E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-quinolin-8-ylprop-2-enamide

(E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-quinolin-8-ylprop-2-enamide (PubChem CID 51333791) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is (E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-quinolin-8-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-quinolin-8-ylprop-2-enamide
PubChem CID51333791
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name(E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-quinolin-8-ylprop-2-enamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)/C=C/c1cccc2cccnc12
InChIInChI=1S/C22H21N3O2S/c1-25(15-20(26)24-18-10-3-4-11-19(18)28-2)21(27)13-12-17-8-5-7-16-9-6-14-23-22(16)17/h3-14H,15H2,1-2H3,(H,24,26)/b13-12+
InChIKeyXPFTZPLJMWCJBC-OUKQBFOZSA-N
XLogP4.07
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide
CID 7969609
(E)-3-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide
CID 51144379
(E)-N-[(2-chlorophenyl)methyl]-N-methyl-3-quinolin-8-ylprop-2-enamide
CID 18152800
(E)-3-(2-ethoxyphenyl)-N-methyl-N-[2-(naphthalen-1-ylamino)-2-oxoethyl]prop-2-enamide
CID 9207458
(E)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-quinolin-8-ylprop-2-enamide
CID 18152783
(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-quinolin-8-ylprop-2-enamide
CID 55512958
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607687
N-methyl-2-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide
CID 51336969
2-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]-N-(2-methylsulfanylphenyl)acetamide
CID 7780066
(E)-N-[2-(2-chloroanilino)-2-oxoethyl]-3-(2-ethoxyphenyl)-N-methylprop-2-enamide
CID 9409771
3-methyl-N-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 9416961
(E)-N-[2-(2-chloroanilino)-2-oxoethyl]-3-(2-methoxyphenyl)-N-methylprop-2-enamide
CID 9409894

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-quinolin-8-ylprop-2-enamide?
The IUPAC name of (E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-quinolin-8-ylprop-2-enamide (CID 51333791) is (E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-quinolin-8-ylprop-2-enamide.
What is the SMILES notation for (E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-quinolin-8-ylprop-2-enamide?
The canonical SMILES for (E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-quinolin-8-ylprop-2-enamide is CSc1ccccc1NC(=O)CN(C)C(=O)/C=C/c1cccc2cccnc12.
What is the InChIKey of (E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-quinolin-8-ylprop-2-enamide?
The InChIKey is XPFTZPLJMWCJBC-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-25(15-20(26)24-18-10-3-4-11-19(18)28-2)21(27)13-12-17-8-5-7-16-9-6-14-23-22(16)17/h3-14H,15H2,1-2H3,(H,24,26)/b13-12+.
What are the key properties of (E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-quinolin-8-ylprop-2-enamide?
(E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-quinolin-8-ylprop-2-enamide has a molecular weight of 391.50 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-quinolin-8-ylprop-2-enamide is sourced from PubChem (CID 51333791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).