N-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide

C25H22FN3O3S — CID 46622289

IUPACN-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nnc(-c3ccc(F)cc3)c3ccccc23)cc1OC
InChIInChI=1S/C25H22FN3O3S/c1-15(24(30)27-18-12-13-21(31-2)22(14-18)32-3)33-25-20-7-5-4-6-19(20)23(28-29-25)16-8-10-17(26)11-9-16/h4-15H,1-3H3,(H,27,30)
InChIKeyHIMMPAIUTDLJCH-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.57
Rot. Bonds7

About N-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide

N-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide (PubChem CID 46622289) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide
PubChem CID46622289
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nnc(-c3ccc(F)cc3)c3ccccc23)cc1OC
InChIInChI=1S/C25H22FN3O3S/c1-15(24(30)27-18-12-13-21(31-2)22(14-18)32-3)33-25-20-7-5-4-6-19(20)23(28-29-25)16-8-10-17(26)11-9-16/h4-15H,1-3H3,(H,27,30)
InChIKeyHIMMPAIUTDLJCH-UHFFFAOYSA-N
XLogP5.57
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide
CID 42969500
(2S)-N-(2-methoxyphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide
CID 7580490
N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55418258
(2S)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(4-methylphenyl)propan-1-one
CID 7239456
2-(2-chlorophenyl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide
CID 55417451
N-(phenylcarbamoyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide
CID 24571264
(2R)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide
CID 8859309
N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 46619223
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-phenylpropanamide
CID 92674042
N-(3,4-difluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46617297
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 94020254
N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46623063

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide (CID 46622289) is N-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide is COc1ccc(NC(=O)C(C)Sc2nnc(-c3ccc(F)cc3)c3ccccc23)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide?
The InChIKey is HIMMPAIUTDLJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c1-15(24(30)27-18-12-13-21(31-2)22(14-18)32-3)33-25-20-7-5-4-6-19(20)23(28-29-25)16-8-10-17(26)11-9-16/h4-15H,1-3H3,(H,27,30).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide?
N-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide has a molecular weight of 463.53 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide is sourced from PubChem (CID 46622289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).