1-(2,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone

C24H20N2OS — CID 7915597

IUPAC1-(2,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone
SMILESCc1ccc(C)c(C(=O)CSc2nnc(-c3ccccc3)c3ccccc23)c1
InChIInChI=1S/C24H20N2OS/c1-16-12-13-17(2)21(14-16)22(27)15-28-24-20-11-7-6-10-19(20)23(25-26-24)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3
InChIKeyQRGLMDDKOWRMHN-UHFFFAOYSA-N
MW384.50 g/mol
LogP5.89
Rot. Bonds5

About 1-(2,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone

1-(2,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone (PubChem CID 7915597) has the molecular formula C24H20N2OS and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone
PubChem CID7915597
Molecular FormulaC24H20N2OS
Molecular Weight384.50 g/mol
Exact Mass384.13
IUPAC Name1-(2,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone
SMILESCc1ccc(C)c(C(=O)CSc2nnc(-c3ccccc3)c3ccccc23)c1
InChIInChI=1S/C24H20N2OS/c1-16-12-13-17(2)21(14-16)22(27)15-28-24-20-11-7-6-10-19(20)23(25-26-24)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3
InChIKeyQRGLMDDKOWRMHN-UHFFFAOYSA-N
XLogP5.89
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxyphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 7580384
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 6411716
1-(2,5-diethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 7915582
1-(2,5-dimethylphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 4019313
N-(3,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
CID 7580579
N-methyl-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
CID 7580453
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 2104348
N-(4-methylphenyl)-2-[methyl-[2-(4-phenylphthalazin-1-yl)sulfanylacetyl]amino]acetamide
CID 6409351
2-(4-phenylphthalazin-1-yl)sulfanyl-N-[(2R)-2-phenylpropyl]acetamide
CID 7580429
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 9321440
1-butylsulfanyl-4-(4-methylphenyl)phthalazine
CID 6407380
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxy-5-methylphenyl)quinazolin-4-one
CID 2467319

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone (CID 7915597) is 1-(2,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone is Cc1ccc(C)c(C(=O)CSc2nnc(-c3ccccc3)c3ccccc23)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone?
The InChIKey is QRGLMDDKOWRMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2OS/c1-16-12-13-17(2)21(14-16)22(27)15-28-24-20-11-7-6-10-19(20)23(25-26-24)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone?
1-(2,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone has a molecular weight of 384.50 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone is sourced from PubChem (CID 7915597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).