N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-methylacetamide

C21H20FN3O3S2 — CID 25340528

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H20FN3O3S2/c1-25(16-10-11-30(27,28)13-16)19(26)12-29-21-18-5-3-2-4-17(18)20(23-24-21)14-6-8-15(22)9-7-14/h2-9,16H,10-13H2,1H3/t16-/m0/s1
InChIKeyYHWNNAWZIMLABJ-INIZCTEOSA-N
MW445.54 g/mol
LogP3.17
Rot. Bonds5

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-methylacetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-methylacetamide (PubChem CID 25340528) has the molecular formula C21H20FN3O3S2 and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-methylacetamide
PubChem CID25340528
Molecular FormulaC21H20FN3O3S2
Molecular Weight445.54 g/mol
Exact Mass445.09
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H20FN3O3S2/c1-25(16-10-11-30(27,28)13-16)19(26)12-29-21-18-5-3-2-4-17(18)20(23-24-21)14-6-8-15(22)9-7-14/h2-9,16H,10-13H2,1H3/t16-/m0/s1
InChIKeyYHWNNAWZIMLABJ-INIZCTEOSA-N
XLogP3.17
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
CID 41135251
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 7633112
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 4288097
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7374604
N-(1,1-dioxothiolan-3-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methylacetamide
CID 5132223
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329760
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329761
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7908436
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 4268429
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-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7923577
2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 6590971

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-methylacetamide (CID 25340528) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-methylacetamide is CN(C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-methylacetamide?
The InChIKey is YHWNNAWZIMLABJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20FN3O3S2/c1-25(16-10-11-30(27,28)13-16)19(26)12-29-21-18-5-3-2-4-17(18)20(23-24-21)14-6-8-15(22)9-7-14/h2-9,16H,10-13H2,1H3/t16-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-methylacetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-methylacetamide has a molecular weight of 445.54 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 25340528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).