2-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide

C23H25N3O4S — CID 41088088

IUPAC2-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCc1ccc(C)c(-c2nn(CC(=O)N(C)[C@H]3CCS(=O)(=O)C3)c(=O)c3ccccc23)c1
InChIInChI=1S/C23H25N3O4S/c1-15-8-9-16(2)20(12-15)22-18-6-4-5-7-19(18)23(28)26(24-22)13-21(27)25(3)17-10-11-31(29,30)14-17/h4-9,12,17H,10-11,13-14H2,1-3H3/t17-/m0/s1
InChIKeyNFSOBHIONWHANE-KRWDZBQOSA-N
MW439.54 g/mol
LogP2.33
Rot. Bonds4

About 2-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide

2-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide (PubChem CID 41088088) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
PubChem CID41088088
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name2-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCc1ccc(C)c(-c2nn(CC(=O)N(C)[C@H]3CCS(=O)(=O)C3)c(=O)c3ccccc23)c1
InChIInChI=1S/C23H25N3O4S/c1-15-8-9-16(2)20(12-15)22-18-6-4-5-7-19(18)23(28)26(24-22)13-21(27)25(3)17-10-11-31(29,30)14-17/h4-9,12,17H,10-11,13-14H2,1-3H3/t17-/m0/s1
InChIKeyNFSOBHIONWHANE-KRWDZBQOSA-N
XLogP2.33
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide with MolForge

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Related Compounds

3-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 3937702
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(9-oxoacridin-10-yl)acetamide
CID 18152364
4-(2,5-dimethylphenyl)-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phthalazin-1-one
CID 43038180
2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51208421
2-(benzotriazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 8025561
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 26010762
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 45356152
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 6599740
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 7735859
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 36545692
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4838569
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7556449

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide (CID 41088088) is 2-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide is Cc1ccc(C)c(-c2nn(CC(=O)N(C)[C@H]3CCS(=O)(=O)C3)c(=O)c3ccccc23)c1.
What is the InChIKey of 2-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The InChIKey is NFSOBHIONWHANE-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-15-8-9-16(2)20(12-15)22-18-6-4-5-7-19(18)23(28)26(24-22)13-21(27)25(3)17-10-11-31(29,30)14-17/h4-9,12,17H,10-11,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
2-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide has a molecular weight of 439.54 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide is sourced from PubChem (CID 41088088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).