N-(4-methoxyphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide

C23H19N3O2S — CID 7580574

IUPACN-(4-methoxyphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C23H19N3O2S/c1-28-18-13-11-17(12-14-18)24-21(27)15-29-23-20-10-6-5-9-19(20)22(25-26-23)16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,24,27)
InChIKeySJJCTAOAASTGEA-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.04
Rot. Bonds6

About N-(4-methoxyphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide

N-(4-methoxyphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide (PubChem CID 7580574) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
PubChem CID7580574
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC NameN-(4-methoxyphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C23H19N3O2S/c1-28-18-13-11-17(12-14-18)24-21(27)15-29-23-20-10-6-5-9-19(20)22(25-26-23)16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,24,27)
InChIKeySJJCTAOAASTGEA-UHFFFAOYSA-N
XLogP5.04
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-hydroxyphenyl)-2-(4-methylphthalazin-1-yl)sulfanylacetamide
CID 5291265
N-(4-methoxyphenyl)-3-(2-quinolinylthio)propanamide
CID 890011
2-(3-Benzyl-quinolin-2-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
CID 3206680
N-(4-methoxyphenyl)-2-(phthalazin-1-ylthio)acetamide
CID 6407673
N-(4-ethoxyphenyl)-2-((4-methylquinolin-2-yl)thio)acetamide
CID 1135053
N-(4-methoxyphenyl)-3-[(4-methyl-2-quinolinyl)sulfanyl]propanamide
CID 983887
N-(4-ethoxyphenyl)-2-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)acetamide
CID 5323079
N-(4-methoxyphenyl)-2-[(4-methylphthalazin-1-yl)sulfanyl]acetamide
CID 6401677
N-(2-ethoxyphenyl)-2-(phthalazin-1-ylsulfanyl)acetamide
CID 6407676
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
CID 6409306
Acetamide, N-[4-(4-methyl-1-phthalazinyloxy)phenyl]-
CID 626209
N-[4-(difluoromethoxy)phenyl]-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 2141691

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide (CID 7580574) is N-(4-methoxyphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide is COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide?
The InChIKey is SJJCTAOAASTGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-28-18-13-11-17(12-14-18)24-21(27)15-29-23-20-10-6-5-9-19(20)22(25-26-23)16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,24,27).
What are the key properties of N-(4-methoxyphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide?
N-(4-methoxyphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide has a molecular weight of 401.49 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide is sourced from PubChem (CID 7580574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).