N-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]phthalazin-1-amine

C20H15FN4S — CID 71899134

IUPACN-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]phthalazin-1-amine
SMILESCC(=NNc1nncc2ccccc12)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C20H15FN4S/c1-13(18-10-11-19(26-18)14-6-8-16(21)9-7-14)23-25-20-17-5-3-2-4-15(17)12-22-24-20/h2-12H,1H3,(H,24,25)
InChIKeyHMZMYQCEDDLAEF-UHFFFAOYSA-N
MW362.43 g/mol
LogP5.33
Rot. Bonds4

About N-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]phthalazin-1-amine

N-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]phthalazin-1-amine (PubChem CID 71899134) has the molecular formula C20H15FN4S and a molecular weight of 362.43 g/mol. Its IUPAC name is N-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]phthalazin-1-amine.

Molecular Properties

Compound NameN-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]phthalazin-1-amine
PubChem CID71899134
Molecular FormulaC20H15FN4S
Molecular Weight362.43 g/mol
Exact Mass362.10
IUPAC NameN-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]phthalazin-1-amine
SMILESCC(=NNc1nncc2ccccc12)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C20H15FN4S/c1-13(18-10-11-19(26-18)14-6-8-16(21)9-7-14)23-25-20-17-5-3-2-4-15(17)12-22-24-20/h2-12H,1H3,(H,24,25)
InChIKeyHMZMYQCEDDLAEF-UHFFFAOYSA-N
XLogP5.33
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]phthalazin-1-amine?
The IUPAC name of N-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]phthalazin-1-amine (CID 71899134) is N-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]phthalazin-1-amine.
What is the SMILES notation for N-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]phthalazin-1-amine?
The canonical SMILES for N-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]phthalazin-1-amine is CC(=NNc1nncc2ccccc12)c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of N-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]phthalazin-1-amine?
The InChIKey is HMZMYQCEDDLAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4S/c1-13(18-10-11-19(26-18)14-6-8-16(21)9-7-14)23-25-20-17-5-3-2-4-15(17)12-22-24-20/h2-12H,1H3,(H,24,25).
What are the key properties of N-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]phthalazin-1-amine?
N-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]phthalazin-1-amine has a molecular weight of 362.43 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(4-fluorophenyl)thiophen-2-yl]ethylideneamino]phthalazin-1-amine is sourced from PubChem (CID 71899134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).