2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone

C25H21FN2OS — CID 6411716

IUPAC2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)cc1C
InChIInChI=1S/C25H21FN2OS/c1-15-12-17(3)22(13-16(15)2)23(29)14-30-25-21-7-5-4-6-20(21)24(27-28-25)18-8-10-19(26)11-9-18/h4-13H,14H2,1-3H3
InChIKeyYCNTZQGTIMWICO-UHFFFAOYSA-N
MW416.52 g/mol
LogP6.34
Rot. Bonds5

About 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone

2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone (PubChem CID 6411716) has the molecular formula C25H21FN2OS and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
PubChem CID6411716
Molecular FormulaC25H21FN2OS
Molecular Weight416.52 g/mol
Exact Mass416.14
IUPAC Name2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)cc1C
InChIInChI=1S/C25H21FN2OS/c1-15-12-17(3)22(13-16(15)2)23(29)14-30-25-21-7-5-4-6-20(21)24(27-28-25)18-8-10-19(26)11-9-18/h4-13H,14H2,1-3H3
InChIKeyYCNTZQGTIMWICO-UHFFFAOYSA-N
XLogP6.34
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 7915597
1-(2-methoxyphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 7580384
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 6411346
N-(3,5-difluorophenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 24567628
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 8023932
N-cyclopropyl-N-ethyl-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 39522568
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 7296297
1-(2,5-diethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 7915582
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-prop-2-enylacetamide
CID 6412092
6-amino-5-[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]-3-methyl-1-propylpyrimidine-2,4-dione
CID 6416531
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 6415024
1-(4-fluorophenyl)-4-[(3-methylphenyl)methylsulfanyl]phthalazine
CID 7239500

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone?
The IUPAC name of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone (CID 6411716) is 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone.
What is the SMILES notation for 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone?
The canonical SMILES for 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone is Cc1cc(C)c(C(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)cc1C.
What is the InChIKey of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone?
The InChIKey is YCNTZQGTIMWICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2OS/c1-15-12-17(3)22(13-16(15)2)23(29)14-30-25-21-7-5-4-6-20(21)24(27-28-25)18-8-10-19(26)11-9-18/h4-13H,14H2,1-3H3.
What are the key properties of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone?
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone has a molecular weight of 416.52 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone is sourced from PubChem (CID 6411716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).