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'}

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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).