ethyl 5-amino-7-(4-chlorophenyl)-1-ethylsulfanyl-4-oxo-3-phenylphthalazine-6-carboxylate

C25H22ClN3O3S — CID 171978297

IUPACethyl 5-amino-7-(4-chlorophenyl)-1-ethylsulfanyl-4-oxo-3-phenylphthalazine-6-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)cc2c(SCC)nn(-c3ccccc3)c(=O)c2c1N
InChIInChI=1S/C25H22ClN3O3S/c1-3-32-25(31)21-18(15-10-12-16(26)13-11-15)14-19-20(22(21)27)24(30)29(28-23(19)33-4-2)17-8-6-5-7-9-17/h5-14H,3-4,27H2,1-2H3
InChIKeyASWJSLXLTQYWIB-UHFFFAOYSA-N
MW479.99 g/mol
LogP5.58
Rot. Bonds6

About ethyl 5-amino-7-(4-chlorophenyl)-1-ethylsulfanyl-4-oxo-3-phenylphthalazine-6-carboxylate

ethyl 5-amino-7-(4-chlorophenyl)-1-ethylsulfanyl-4-oxo-3-phenylphthalazine-6-carboxylate (PubChem CID 171978297) has the molecular formula C25H22ClN3O3S and a molecular weight of 479.99 g/mol. Its IUPAC name is ethyl 5-amino-7-(4-chlorophenyl)-1-ethylsulfanyl-4-oxo-3-phenylphthalazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-7-(4-chlorophenyl)-1-ethylsulfanyl-4-oxo-3-phenylphthalazine-6-carboxylate
PubChem CID171978297
Molecular FormulaC25H22ClN3O3S
Molecular Weight479.99 g/mol
Exact Mass479.11
IUPAC Nameethyl 5-amino-7-(4-chlorophenyl)-1-ethylsulfanyl-4-oxo-3-phenylphthalazine-6-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)cc2c(SCC)nn(-c3ccccc3)c(=O)c2c1N
InChIInChI=1S/C25H22ClN3O3S/c1-3-32-25(31)21-18(15-10-12-16(26)13-11-15)14-19-20(22(21)27)24(30)29(28-23(19)33-4-2)17-8-6-5-7-9-17/h5-14H,3-4,27H2,1-2H3
InChIKeyASWJSLXLTQYWIB-UHFFFAOYSA-N
XLogP5.58
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 5-amino-7-(4-chlorophenyl)-1-ethylsulfanyl-4-oxo-3-phenylphthalazine-6-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

ethyl 5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carboxylate
CID 15856761
ethyl 4-amino-3-methylsulfanyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135440088
ethyl 4-(4-chlorophenyl)-2-oxo-6-phenylpyran-3-carboxylate
CID 138984790
ethyl 5-amino-3-(4-chloroanilino)-1-phenylpyrazole-4-carboxylate
CID 15394812
diethyl 5,7-dimethyl-3-(4-methylphenyl)-4-oxophthalazine-1,6-dicarboxylate
CID 12797359
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
ethyl 7-chloro-3-methyl-1-oxo-2-phenyl-5H-pyrido[4,3-b]indole-4-carboxylate
CID 46702478
ethyl 4-(4-chlorophenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2132558
ethyl 2-amino-3-chloro-6-phenylbenzoate
CID 107529091
ethyl 3-(4-chlorophenyl)-2-phenyl-4H-pyrrolo[3,2-c]pyrazole-5-carboxylate
CID 136880016
ethyl 5-benzamido-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4289387
ethyl 3-(3-chlorophenyl)-4-oxo-5-[[2-(4-phenylphenyl)acetyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 44892978

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-7-(4-chlorophenyl)-1-ethylsulfanyl-4-oxo-3-phenylphthalazine-6-carboxylate?
The IUPAC name of ethyl 5-amino-7-(4-chlorophenyl)-1-ethylsulfanyl-4-oxo-3-phenylphthalazine-6-carboxylate (CID 171978297) is ethyl 5-amino-7-(4-chlorophenyl)-1-ethylsulfanyl-4-oxo-3-phenylphthalazine-6-carboxylate.
What is the SMILES notation for ethyl 5-amino-7-(4-chlorophenyl)-1-ethylsulfanyl-4-oxo-3-phenylphthalazine-6-carboxylate?
The canonical SMILES for ethyl 5-amino-7-(4-chlorophenyl)-1-ethylsulfanyl-4-oxo-3-phenylphthalazine-6-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)cc2c(SCC)nn(-c3ccccc3)c(=O)c2c1N.
What is the InChIKey of ethyl 5-amino-7-(4-chlorophenyl)-1-ethylsulfanyl-4-oxo-3-phenylphthalazine-6-carboxylate?
The InChIKey is ASWJSLXLTQYWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3S/c1-3-32-25(31)21-18(15-10-12-16(26)13-11-15)14-19-20(22(21)27)24(30)29(28-23(19)33-4-2)17-8-6-5-7-9-17/h5-14H,3-4,27H2,1-2H3.
What are the key properties of ethyl 5-amino-7-(4-chlorophenyl)-1-ethylsulfanyl-4-oxo-3-phenylphthalazine-6-carboxylate?
ethyl 5-amino-7-(4-chlorophenyl)-1-ethylsulfanyl-4-oxo-3-phenylphthalazine-6-carboxylate has a molecular weight of 479.99 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-7-(4-chlorophenyl)-1-ethylsulfanyl-4-oxo-3-phenylphthalazine-6-carboxylate is sourced from PubChem (CID 171978297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).