(2S)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(4-methylphenyl)propan-1-one

C24H19FN2OS — CID 7239456

IUPAC(2S)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccc(F)cc3)c3ccccc23)cc1
InChIInChI=1S/C24H19FN2OS/c1-15-7-9-18(10-8-15)23(28)16(2)29-24-21-6-4-3-5-20(21)22(26-27-24)17-11-13-19(25)14-12-17/h3-14,16H,1-2H3/t16-/m0/s1
InChIKeyDQOIAUWEBMUYAB-INIZCTEOSA-N
MW402.49 g/mol
LogP6.11
Rot. Bonds5

About (2S)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(4-methylphenyl)propan-1-one

(2S)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(4-methylphenyl)propan-1-one (PubChem CID 7239456) has the molecular formula C24H19FN2OS and a molecular weight of 402.49 g/mol. Its IUPAC name is (2S)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(4-methylphenyl)propan-1-one
PubChem CID7239456
Molecular FormulaC24H19FN2OS
Molecular Weight402.49 g/mol
Exact Mass402.12
IUPAC Name(2S)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccc(F)cc3)c3ccccc23)cc1
InChIInChI=1S/C24H19FN2OS/c1-15-7-9-18(10-8-15)23(28)16(2)29-24-21-6-4-3-5-20(21)22(26-27-24)17-11-13-19(25)14-12-17/h3-14,16H,1-2H3/t16-/m0/s1
InChIKeyDQOIAUWEBMUYAB-INIZCTEOSA-N
XLogP6.11
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(difluoromethylsulfanyl)-4-(4-methylphenyl)phthalazine
CID 6401207
(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropan-1-one
CID 7296339
(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one
CID 7915586
N-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide
CID 46622289
1-(4-fluorophenyl)-2-quinazolin-4-ylsulfanylpropan-1-one
CID 78761229
N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide
CID 42969500
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 6411346
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 6411716
(2R)-N-methyl-N-phenyl-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide
CID 7580503
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 8023932
1-(4-fluorophenyl)-4-[(3-methylphenyl)methylsulfanyl]phthalazine
CID 7239500
5-[1-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethyl]-3-propyl-1,2,4-oxadiazole
CID 55578079

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(4-methylphenyl)propan-1-one?
The IUPAC name of (2S)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(4-methylphenyl)propan-1-one (CID 7239456) is (2S)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for (2S)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(4-methylphenyl)propan-1-one is Cc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccc(F)cc3)c3ccccc23)cc1.
What is the InChIKey of (2S)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(4-methylphenyl)propan-1-one?
The InChIKey is DQOIAUWEBMUYAB-INIZCTEOSA-N. The full InChI is InChI=1S/C24H19FN2OS/c1-15-7-9-18(10-8-15)23(28)16(2)29-24-21-6-4-3-5-20(21)22(26-27-24)17-11-13-19(25)14-12-17/h3-14,16H,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(4-methylphenyl)propan-1-one?
(2S)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(4-methylphenyl)propan-1-one has a molecular weight of 402.49 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 7239456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).