N-(2-benzylsulfanylethyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide

C20H21N3O2S — CID 8750024

IUPACN-(2-benzylsulfanylethyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
SMILESCn1nc(CC(=O)NCCSCc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C20H21N3O2S/c1-23-20(25)17-10-6-5-9-16(17)18(22-23)13-19(24)21-11-12-26-14-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,21,24)
InChIKeyJSGXTAHEROVYPM-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.53
Rot. Bonds7

About N-(2-benzylsulfanylethyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide

N-(2-benzylsulfanylethyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide (PubChem CID 8750024) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
PubChem CID8750024
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC NameN-(2-benzylsulfanylethyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
SMILESCn1nc(CC(=O)NCCSCc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C20H21N3O2S/c1-23-20(25)17-10-6-5-9-16(17)18(22-23)13-19(24)21-11-12-26-14-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,21,24)
InChIKeyJSGXTAHEROVYPM-UHFFFAOYSA-N
XLogP2.53
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide (CID 8750024) is N-(2-benzylsulfanylethyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide is Cn1nc(CC(=O)NCCSCc2ccccc2)c2ccccc2c1=O.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The InChIKey is JSGXTAHEROVYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-23-20(25)17-10-6-5-9-16(17)18(22-23)13-19(24)21-11-12-26-14-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,21,24).
What are the key properties of N-(2-benzylsulfanylethyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
N-(2-benzylsulfanylethyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide has a molecular weight of 367.47 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide is sourced from PubChem (CID 8750024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).