4-oxo-3-phenyl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]phthalazine-1-carboxamide

C24H17N5O2S — CID 46582621

IUPAC4-oxo-3-phenyl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]phthalazine-1-carboxamide
SMILESO=C(Nc1cccc(-n2cc[nH]c2=S)c1)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C24H17N5O2S/c30-22(26-16-7-6-10-18(15-16)28-14-13-25-24(28)32)21-19-11-4-5-12-20(19)23(31)29(27-21)17-8-2-1-3-9-17/h1-15H,(H,25,32)(H,26,30)
InChIKeySLPGOHMRCLNQFJ-UHFFFAOYSA-N
MW439.50 g/mol
LogP4.49
Rot. Bonds4

About 4-oxo-3-phenyl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]phthalazine-1-carboxamide

4-oxo-3-phenyl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]phthalazine-1-carboxamide (PubChem CID 46582621) has the molecular formula C24H17N5O2S and a molecular weight of 439.50 g/mol. Its IUPAC name is 4-oxo-3-phenyl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-3-phenyl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]phthalazine-1-carboxamide
PubChem CID46582621
Molecular FormulaC24H17N5O2S
Molecular Weight439.50 g/mol
Exact Mass439.11
IUPAC Name4-oxo-3-phenyl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]phthalazine-1-carboxamide
SMILESO=C(Nc1cccc(-n2cc[nH]c2=S)c1)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C24H17N5O2S/c30-22(26-16-7-6-10-18(15-16)28-14-13-25-24(28)32)21-19-11-4-5-12-20(19)23(31)29(27-21)17-8-2-1-3-9-17/h1-15H,(H,25,32)(H,26,30)
InChIKeySLPGOHMRCLNQFJ-UHFFFAOYSA-N
XLogP4.49
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-Benzyl-3-(4-oxo-3-phenyl-3,4-dihydrophthalazin-1-yl)urea
CID 52936298
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1-((3-Cyclopentyl-4-oxo-3,4-dihydrophthalazin-1-yl)methyl)-3-(2-fluorophenyl)urea
CID 71779567
1-(2-Methyl-5-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzyl)-3-phenylurea
CID 2017058
1-((4-Oxo-3,4-dihydrophthalazin-1-yl)methyl)-3-phenylurea
CID 7185924
N-(1-benzylpyrrolidin-3-yl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 16298314
2-(3-ethyl-4-oxophthalazin-1-yl)-N-[1-(5-oxo-4-phenyltetrazol-1-yl)butan-2-yl]acetamide
CID 23607801
N-cyclohexyl-4-oxo-3-phenylphthalazine-1-carboxamide
CID 4811376
N-[(2-fluorophenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 4815840
4-oxo-3-phenyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide
CID 16312559
3-benzyl-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)phthalazine-1-carboxamide
CID 26683211
N-[2-(5-oxo-4-phenyltetrazol-1-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 46959746

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-phenyl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-3-phenyl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]phthalazine-1-carboxamide (CID 46582621) is 4-oxo-3-phenyl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-3-phenyl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-3-phenyl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]phthalazine-1-carboxamide is O=C(Nc1cccc(-n2cc[nH]c2=S)c1)c1nn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 4-oxo-3-phenyl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]phthalazine-1-carboxamide?
The InChIKey is SLPGOHMRCLNQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O2S/c30-22(26-16-7-6-10-18(15-16)28-14-13-25-24(28)32)21-19-11-4-5-12-20(19)23(31)29(27-21)17-8-2-1-3-9-17/h1-15H,(H,25,32)(H,26,30).
What are the key properties of 4-oxo-3-phenyl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]phthalazine-1-carboxamide?
4-oxo-3-phenyl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]phthalazine-1-carboxamide has a molecular weight of 439.50 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-phenyl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]phthalazine-1-carboxamide is sourced from PubChem (CID 46582621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).