N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide

C20H18N4O2S — CID 46571757

IUPACN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide
SMILESN#Cc1ccccc1CSCCNC(=O)Cn1ncc2ccccc2c1=O
InChIInChI=1S/C20H18N4O2S/c21-11-15-5-1-2-7-17(15)14-27-10-9-22-19(25)13-24-20(26)18-8-4-3-6-16(18)12-23-24/h1-8,12H,9-10,13-14H2,(H,22,25)
InChIKeyDPIROWAUEJAYGZ-UHFFFAOYSA-N
MW378.46 g/mol
LogP2.32
Rot. Bonds7

About N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide (PubChem CID 46571757) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide
PubChem CID46571757
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide
SMILESN#Cc1ccccc1CSCCNC(=O)Cn1ncc2ccccc2c1=O
InChIInChI=1S/C20H18N4O2S/c21-11-15-5-1-2-7-17(15)14-27-10-9-22-19(25)13-24-20(26)18-8-4-3-6-16(18)12-23-24/h1-8,12H,9-10,13-14H2,(H,22,25)
InChIKeyDPIROWAUEJAYGZ-UHFFFAOYSA-N
XLogP2.32
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 17404996
N-(3-hydroxypropyl)-2-(1-oxophthalazin-2-yl)acetamide
CID 110886182
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-phenylsulfanylacetamide
CID 8757140
N-nonyl-2-(1-oxophthalazin-2-yl)acetamide
CID 46576898
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-pyridin-4-ylsulfanylacetamide
CID 51197452
N-[2-(cycloheptylamino)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 119619251
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(2-hydroxyphenyl)propanamide
CID 46653285
N-[2-(4-chlorophenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 7694826
N-(2-methylpropyl)-2-(1-oxophthalazin-2-yl)acetamide
CID 9369051
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 24548844
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 8757092
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 8757183

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide?
The IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide (CID 46571757) is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide.
What is the SMILES notation for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide?
The canonical SMILES for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide is N#Cc1ccccc1CSCCNC(=O)Cn1ncc2ccccc2c1=O.
What is the InChIKey of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide?
The InChIKey is DPIROWAUEJAYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c21-11-15-5-1-2-7-17(15)14-27-10-9-22-19(25)13-24-20(26)18-8-4-3-6-16(18)12-23-24/h1-8,12H,9-10,13-14H2,(H,22,25).
What are the key properties of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide?
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide has a molecular weight of 378.46 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide is sourced from PubChem (CID 46571757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).