[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate

C26H21N3O5S — CID 27207455

IUPAC[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCSc1ccc(C(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1NC(C)=O
InChIInChI=1S/C26H21N3O5S/c1-16(30)27-21-14-17(12-13-23(21)35-2)22(31)15-34-26(33)24-19-10-6-7-11-20(19)25(32)29(28-24)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,27,30)
InChIKeyHEFRCIGVJKLDLQ-UHFFFAOYSA-N
MW487.54 g/mol
LogP4.11
Rot. Bonds7

About [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate

[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (PubChem CID 27207455) has the molecular formula C26H21N3O5S and a molecular weight of 487.54 g/mol. Its IUPAC name is [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
PubChem CID27207455
Molecular FormulaC26H21N3O5S
Molecular Weight487.54 g/mol
Exact Mass487.12
IUPAC Name[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCSc1ccc(C(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1NC(C)=O
InChIInChI=1S/C26H21N3O5S/c1-16(30)27-21-14-17(12-13-23(21)35-2)22(31)15-34-26(33)24-19-10-6-7-11-20(19)25(32)29(28-24)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,27,30)
InChIKeyHEFRCIGVJKLDLQ-UHFFFAOYSA-N
XLogP4.11
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2699543
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 55398318
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2704505
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 5040369
[2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588325
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 55449479
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644815
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 3316736
[2-(2-methoxyethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588323
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 40666872
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 3951152

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The IUPAC name of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (CID 27207455) is [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.
What is the SMILES notation for [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The canonical SMILES for [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is CSc1ccc(C(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1NC(C)=O.
What is the InChIKey of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The InChIKey is HEFRCIGVJKLDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5S/c1-16(30)27-21-14-17(12-13-23(21)35-2)22(31)15-34-26(33)24-19-10-6-7-11-20(19)25(32)29(28-24)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,27,30).
What are the key properties of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate has a molecular weight of 487.54 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is sourced from PubChem (CID 27207455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).