N-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide

C25H22FN3O2S — CID 46629972

IUPACN-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide
SMILESCCOc1ccccc1NC(=O)C(C)Sc1nnc(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C25H22FN3O2S/c1-3-31-22-11-7-6-10-21(22)27-24(30)16(2)32-25-20-9-5-4-8-19(20)23(28-29-25)17-12-14-18(26)15-13-17/h4-16H,3H2,1-2H3,(H,27,30)
InChIKeyBOWJGSDVOZRULM-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.95
Rot. Bonds7

About N-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide

N-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide (PubChem CID 46629972) has the molecular formula C25H22FN3O2S and a molecular weight of 447.54 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide
PubChem CID46629972
Molecular FormulaC25H22FN3O2S
Molecular Weight447.54 g/mol
Exact Mass447.14
IUPAC NameN-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide
SMILESCCOc1ccccc1NC(=O)C(C)Sc1nnc(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C25H22FN3O2S/c1-3-31-22-11-7-6-10-21(22)27-24(30)16(2)32-25-20-9-5-4-8-19(20)23(28-29-25)17-12-14-18(26)15-13-17/h4-16H,3H2,1-2H3,(H,27,30)
InChIKeyBOWJGSDVOZRULM-UHFFFAOYSA-N
XLogP5.95
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxyphenyl)-2-[(4-methylphthalazin-1-yl)sulfanyl]acetamide
CID 6401677
N-(2-ethoxyphenyl)-2-(phthalazin-1-ylsulfanyl)acetamide
CID 6407676
N-(4-methoxyphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
CID 7580574
N-[(2-methoxyphenyl)methyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
CID 17423991
2-(4-Allylamino-phthalazin-1-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 24793338
N-(2,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 6409015
N-(2-ethoxyphenyl)-2-[6-(2-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7206047
N-(2,4-dimethoxyphenyl)-2-(4-methylphthalazinylthio)acetamide
CID 16456210
2-[4-(4-ethoxyphenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide
CID 2939528
N-(2-Methoxyphenyl)-2-{[4-(morpholin-4-YL)phthalazin-1-YL]sulfanyl}acetamide
CID 22425720
N-(2-Ethoxyphenyl)-2-{[4-(morpholin-4-YL)phthalazin-1-YL]sulfanyl}acetamide
CID 22425724
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 4386026

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide (CID 46629972) is N-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide is CCOc1ccccc1NC(=O)C(C)Sc1nnc(-c2ccc(F)cc2)c2ccccc12.
What is the InChIKey of N-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide?
The InChIKey is BOWJGSDVOZRULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2S/c1-3-31-22-11-7-6-10-21(22)27-24(30)16(2)32-25-20-9-5-4-8-19(20)23(28-29-25)17-12-14-18(26)15-13-17/h4-16H,3H2,1-2H3,(H,27,30).
What are the key properties of N-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide?
N-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide has a molecular weight of 447.54 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide is sourced from PubChem (CID 46629972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).