[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

C20H16N4O4S — CID 7352362

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)Nc2ccccc2SCC#N)c2ccccc2c1=O
InChIInChI=1S/C20H16N4O4S/c1-24-19(26)14-7-3-2-6-13(14)18(23-24)20(27)28-12-17(25)22-15-8-4-5-9-16(15)29-11-10-21/h2-9H,11-12H2,1H3,(H,22,25)
InChIKeyPLSMQOQGIKWQMY-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.34
Rot. Bonds6

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 7352362) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID7352362
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)Nc2ccccc2SCC#N)c2ccccc2c1=O
InChIInChI=1S/C20H16N4O4S/c1-24-19(26)14-7-3-2-6-13(14)18(23-24)20(27)28-12-17(25)22-15-8-4-5-9-16(15)29-11-10-21/h2-9H,11-12H2,1H3,(H,22,25)
InChIKeyPLSMQOQGIKWQMY-UHFFFAOYSA-N
XLogP2.34
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239639
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2387383
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4851125
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27966061
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536179
[2-(tert-butylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2488776
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methoxybenzoate
CID 7485676
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 7725739
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486593
[2-(2-cyanoanilino)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898387
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4783344
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7352359

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 7352362) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is Cn1nc(C(=O)OCC(=O)Nc2ccccc2SCC#N)c2ccccc2c1=O.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is PLSMQOQGIKWQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c1-24-19(26)14-7-3-2-6-13(14)18(23-24)20(27)28-12-17(25)22-15-8-4-5-9-16(15)29-11-10-21/h2-9H,11-12H2,1H3,(H,22,25).
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 408.44 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7352362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).