N-(4-tert-butylsulfanyl-1-oxophthalazin-2-yl)-2-(4-chlorophenyl)acetamide

C20H20ClN3O2S — CID 70976061

IUPACN-(4-tert-butylsulfanyl-1-oxophthalazin-2-yl)-2-(4-chlorophenyl)acetamide
SMILESCC(C)(C)Sc1nn(NC(=O)Cc2ccc(Cl)cc2)c(=O)c2ccccc12
InChIInChI=1S/C20H20ClN3O2S/c1-20(2,3)27-18-15-6-4-5-7-16(15)19(26)24(23-18)22-17(25)12-13-8-10-14(21)11-9-13/h4-11H,12H2,1-3H3,(H,22,25)
InChIKeyQMIRQOGASVDNPS-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.25
Rot. Bonds4

About N-(4-tert-butylsulfanyl-1-oxophthalazin-2-yl)-2-(4-chlorophenyl)acetamide

N-(4-tert-butylsulfanyl-1-oxophthalazin-2-yl)-2-(4-chlorophenyl)acetamide (PubChem CID 70976061) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is N-(4-tert-butylsulfanyl-1-oxophthalazin-2-yl)-2-(4-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-(4-tert-butylsulfanyl-1-oxophthalazin-2-yl)-2-(4-chlorophenyl)acetamide
PubChem CID70976061
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC NameN-(4-tert-butylsulfanyl-1-oxophthalazin-2-yl)-2-(4-chlorophenyl)acetamide
SMILESCC(C)(C)Sc1nn(NC(=O)Cc2ccc(Cl)cc2)c(=O)c2ccccc12
InChIInChI=1S/C20H20ClN3O2S/c1-20(2,3)27-18-15-6-4-5-7-16(15)19(26)24(23-18)22-17(25)12-13-8-10-14(21)11-9-13/h4-11H,12H2,1-3H3,(H,22,25)
InChIKeyQMIRQOGASVDNPS-UHFFFAOYSA-N
XLogP4.25
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylsulfanyl-1-oxophthalazin-2-yl)-2-(4-chlorophenyl)acetamide?
The IUPAC name of N-(4-tert-butylsulfanyl-1-oxophthalazin-2-yl)-2-(4-chlorophenyl)acetamide (CID 70976061) is N-(4-tert-butylsulfanyl-1-oxophthalazin-2-yl)-2-(4-chlorophenyl)acetamide.
What is the SMILES notation for N-(4-tert-butylsulfanyl-1-oxophthalazin-2-yl)-2-(4-chlorophenyl)acetamide?
The canonical SMILES for N-(4-tert-butylsulfanyl-1-oxophthalazin-2-yl)-2-(4-chlorophenyl)acetamide is CC(C)(C)Sc1nn(NC(=O)Cc2ccc(Cl)cc2)c(=O)c2ccccc12.
What is the InChIKey of N-(4-tert-butylsulfanyl-1-oxophthalazin-2-yl)-2-(4-chlorophenyl)acetamide?
The InChIKey is QMIRQOGASVDNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-20(2,3)27-18-15-6-4-5-7-16(15)19(26)24(23-18)22-17(25)12-13-8-10-14(21)11-9-13/h4-11H,12H2,1-3H3,(H,22,25).
What are the key properties of N-(4-tert-butylsulfanyl-1-oxophthalazin-2-yl)-2-(4-chlorophenyl)acetamide?
N-(4-tert-butylsulfanyl-1-oxophthalazin-2-yl)-2-(4-chlorophenyl)acetamide has a molecular weight of 401.92 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylsulfanyl-1-oxophthalazin-2-yl)-2-(4-chlorophenyl)acetamide is sourced from PubChem (CID 70976061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).