2-[4-(2,5-dimethylphenyl)phthalazin-1-yl]oxy-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C22H23N3O4S — CID 6600182

IUPAC2-[4-(2,5-dimethylphenyl)phthalazin-1-yl]oxy-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1ccc(C)c(-c2nnc(OCC(=O)N[C@H]3CCS(=O)(=O)C3)c3ccccc23)c1
InChIInChI=1S/C22H23N3O4S/c1-14-7-8-15(2)19(11-14)21-17-5-3-4-6-18(17)22(25-24-21)29-12-20(26)23-16-9-10-30(27,28)13-16/h3-8,11,16H,9-10,12-13H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeyHHIBWHZUVWEYSY-INIZCTEOSA-N
MW425.51 g/mol
LogP2.60
Rot. Bonds5

About 2-[4-(2,5-dimethylphenyl)phthalazin-1-yl]oxy-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

2-[4-(2,5-dimethylphenyl)phthalazin-1-yl]oxy-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 6600182) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylphenyl)phthalazin-1-yl]oxy-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)phthalazin-1-yl]oxy-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID6600182
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name2-[4-(2,5-dimethylphenyl)phthalazin-1-yl]oxy-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1ccc(C)c(-c2nnc(OCC(=O)N[C@H]3CCS(=O)(=O)C3)c3ccccc23)c1
InChIInChI=1S/C22H23N3O4S/c1-14-7-8-15(2)19(11-14)21-17-5-3-4-6-18(17)22(25-24-21)29-12-20(26)23-16-9-10-30(27,28)13-16/h3-8,11,16H,9-10,12-13H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeyHHIBWHZUVWEYSY-INIZCTEOSA-N
XLogP2.60
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(2,5-dimethylphenyl)phthalazin-1-yl]oxy-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide with MolForge

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Related Compounds

2-(2,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16544779
N,N-dicyclohexyl-2-[4-(2,5-dimethylphenyl)phthalazin-1-yl]oxyacetamide
CID 6416529
2-[4-(2,5-dimethylphenyl)phthalazin-1-yl]oxy-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2997645
2-(2-bromo-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7949213
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17460949
2-(3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41099474
2-(2,6-dimethoxy-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 29357148
5-(2,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]pentanamide
CID 94808949
2-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 6601206
N-[(3R)-1,1-dioxothiolan-3-yl]-2-thieno[2,3-d]pyrimidin-4-yloxyacetamide
CID 2563905
N-(1,1-dioxothiolan-3-yl)-2-(6-methylpyrimidin-4-yl)oxyacetamide
CID 110852790
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 7090744

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylphenyl)phthalazin-1-yl]oxy-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)phthalazin-1-yl]oxy-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 6600182) is 2-[4-(2,5-dimethylphenyl)phthalazin-1-yl]oxy-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)phthalazin-1-yl]oxy-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)phthalazin-1-yl]oxy-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is Cc1ccc(C)c(-c2nnc(OCC(=O)N[C@H]3CCS(=O)(=O)C3)c3ccccc23)c1.
What is the InChIKey of 2-[4-(2,5-dimethylphenyl)phthalazin-1-yl]oxy-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is HHIBWHZUVWEYSY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-14-7-8-15(2)19(11-14)21-17-5-3-4-6-18(17)22(25-24-21)29-12-20(26)23-16-9-10-30(27,28)13-16/h3-8,11,16H,9-10,12-13H2,1-2H3,(H,23,26)/t16-/m0/s1.
What are the key properties of 2-[4-(2,5-dimethylphenyl)phthalazin-1-yl]oxy-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
2-[4-(2,5-dimethylphenyl)phthalazin-1-yl]oxy-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 425.51 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylphenyl)phthalazin-1-yl]oxy-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 6600182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).