2-(4-chlorophenyl)-N-(1-oxo-4-pyridin-4-ylsulfanylphthalazin-2-yl)acetamide

C21H15ClN4O2S — CID 70975971

IUPAC2-(4-chlorophenyl)-N-(1-oxo-4-pyridin-4-ylsulfanylphthalazin-2-yl)acetamide
SMILESO=C(Cc1ccc(Cl)cc1)Nn1nc(Sc2ccncc2)c2ccccc2c1=O
InChIInChI=1S/C21H15ClN4O2S/c22-15-7-5-14(6-8-15)13-19(27)24-26-21(28)18-4-2-1-3-17(18)20(25-26)29-16-9-11-23-12-10-16/h1-12H,13H2,(H,24,27)
InChIKeySYYKBEDUONFYOU-UHFFFAOYSA-N
MW422.90 g/mol
LogP3.91
Rot. Bonds5

About 2-(4-chlorophenyl)-N-(1-oxo-4-pyridin-4-ylsulfanylphthalazin-2-yl)acetamide

2-(4-chlorophenyl)-N-(1-oxo-4-pyridin-4-ylsulfanylphthalazin-2-yl)acetamide (PubChem CID 70975971) has the molecular formula C21H15ClN4O2S and a molecular weight of 422.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(1-oxo-4-pyridin-4-ylsulfanylphthalazin-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-(1-oxo-4-pyridin-4-ylsulfanylphthalazin-2-yl)acetamide
PubChem CID70975971
Molecular FormulaC21H15ClN4O2S
Molecular Weight422.90 g/mol
Exact Mass422.06
IUPAC Name2-(4-chlorophenyl)-N-(1-oxo-4-pyridin-4-ylsulfanylphthalazin-2-yl)acetamide
SMILESO=C(Cc1ccc(Cl)cc1)Nn1nc(Sc2ccncc2)c2ccccc2c1=O
InChIInChI=1S/C21H15ClN4O2S/c22-15-7-5-14(6-8-15)13-19(27)24-26-21(28)18-4-2-1-3-17(18)20(25-26)29-16-9-11-23-12-10-16/h1-12H,13H2,(H,24,27)
InChIKeySYYKBEDUONFYOU-UHFFFAOYSA-N
XLogP3.91
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.90
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-(1-oxo-4-pyridin-4-ylsulfanylphthalazin-2-yl)acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-(1-oxo-4-pyridin-4-ylsulfanylphthalazin-2-yl)acetamide (CID 70975971) is 2-(4-chlorophenyl)-N-(1-oxo-4-pyridin-4-ylsulfanylphthalazin-2-yl)acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-(1-oxo-4-pyridin-4-ylsulfanylphthalazin-2-yl)acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-(1-oxo-4-pyridin-4-ylsulfanylphthalazin-2-yl)acetamide is O=C(Cc1ccc(Cl)cc1)Nn1nc(Sc2ccncc2)c2ccccc2c1=O.
What is the InChIKey of 2-(4-chlorophenyl)-N-(1-oxo-4-pyridin-4-ylsulfanylphthalazin-2-yl)acetamide?
The InChIKey is SYYKBEDUONFYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O2S/c22-15-7-5-14(6-8-15)13-19(27)24-26-21(28)18-4-2-1-3-17(18)20(25-26)29-16-9-11-23-12-10-16/h1-12H,13H2,(H,24,27).
What are the key properties of 2-(4-chlorophenyl)-N-(1-oxo-4-pyridin-4-ylsulfanylphthalazin-2-yl)acetamide?
2-(4-chlorophenyl)-N-(1-oxo-4-pyridin-4-ylsulfanylphthalazin-2-yl)acetamide has a molecular weight of 422.90 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-(1-oxo-4-pyridin-4-ylsulfanylphthalazin-2-yl)acetamide is sourced from PubChem (CID 70975971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).