N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(4-phenylphthalazin-1-yl)sulfanylacetamide

C26H23N3O3S2 — CID 41135251

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
SMILESO=C(CSc1nnc(-c2ccccc2)c2ccccc12)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C26H23N3O3S2/c30-24(29(20-11-5-2-6-12-20)21-15-16-34(31,32)18-21)17-33-26-23-14-8-7-13-22(23)25(27-28-26)19-9-3-1-4-10-19/h1-14,21H,15-18H2/t21-/m1/s1
InChIKeyHIRABXVJFXMERG-OAQYLSRUSA-N
MW489.62 g/mol
LogP4.61
Rot. Bonds6

About N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(4-phenylphthalazin-1-yl)sulfanylacetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(4-phenylphthalazin-1-yl)sulfanylacetamide (PubChem CID 41135251) has the molecular formula C26H23N3O3S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(4-phenylphthalazin-1-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
PubChem CID41135251
Molecular FormulaC26H23N3O3S2
Molecular Weight489.62 g/mol
Exact Mass489.12
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
SMILESO=C(CSc1nnc(-c2ccccc2)c2ccccc12)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C26H23N3O3S2/c30-24(29(20-11-5-2-6-12-20)21-15-16-34(31,32)18-21)17-33-26-23-14-8-7-13-22(23)25(27-28-26)19-9-3-1-4-10-19/h1-14,21H,15-18H2/t21-/m1/s1
InChIKeyHIRABXVJFXMERG-OAQYLSRUSA-N
XLogP4.61
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-methylacetamide
CID 25340528
N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-pyridin-2-ylsulfanylacetamide
CID 7376530
2-[[5-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30399565
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenyl)sulfanyl-N-phenylacetamide
CID 7964653
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7374599
N-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 17452213
2-benzylsulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7377168
N-(1,1-dioxothiolan-3-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-phenylacetamide
CID 78492153
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 8724233
N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide
CID 40938567
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 8724232
2-(2,4-dimethylphenyl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7458563

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(4-phenylphthalazin-1-yl)sulfanylacetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(4-phenylphthalazin-1-yl)sulfanylacetamide (CID 41135251) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(4-phenylphthalazin-1-yl)sulfanylacetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(4-phenylphthalazin-1-yl)sulfanylacetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(4-phenylphthalazin-1-yl)sulfanylacetamide is O=C(CSc1nnc(-c2ccccc2)c2ccccc12)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(4-phenylphthalazin-1-yl)sulfanylacetamide?
The InChIKey is HIRABXVJFXMERG-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H23N3O3S2/c30-24(29(20-11-5-2-6-12-20)21-15-16-34(31,32)18-21)17-33-26-23-14-8-7-13-22(23)25(27-28-26)19-9-3-1-4-10-19/h1-14,21H,15-18H2/t21-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(4-phenylphthalazin-1-yl)sulfanylacetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(4-phenylphthalazin-1-yl)sulfanylacetamide has a molecular weight of 489.62 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(4-phenylphthalazin-1-yl)sulfanylacetamide is sourced from PubChem (CID 41135251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).