2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide

C22H16FN3OS — CID 6407590

IUPAC2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1ccccc1
InChIInChI=1S/C22H16FN3OS/c23-16-12-10-15(11-13-16)21-18-8-4-5-9-19(18)22(26-25-21)28-14-20(27)24-17-6-2-1-3-7-17/h1-13H,14H2,(H,24,27)
InChIKeyVCMHZDOTYXGQFD-UHFFFAOYSA-N
MW389.46 g/mol
LogP5.17
Rot. Bonds5

About 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide

2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide (PubChem CID 6407590) has the molecular formula C22H16FN3OS and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide
PubChem CID6407590
Molecular FormulaC22H16FN3OS
Molecular Weight389.46 g/mol
Exact Mass389.10
IUPAC Name2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1ccccc1
InChIInChI=1S/C22H16FN3OS/c23-16-12-10-15(11-13-16)21-18-8-4-5-9-19(18)22(26-25-21)28-14-20(27)24-17-6-2-1-3-7-17/h1-13H,14H2,(H,24,27)
InChIKeyVCMHZDOTYXGQFD-UHFFFAOYSA-N
XLogP5.17
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.46
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide (CID 6407590) is 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide is O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)Nc1ccccc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide?
The InChIKey is VCMHZDOTYXGQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3OS/c23-16-12-10-15(11-13-16)21-18-8-4-5-9-19(18)22(26-25-21)28-14-20(27)24-17-6-2-1-3-7-17/h1-13H,14H2,(H,24,27).
What are the key properties of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide?
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide has a molecular weight of 389.46 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 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-N-phenylacetamide is sourced from PubChem (CID 6407590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).