2-benzylsulfanyl-6-(4-fluorophenoxy)quinazolin-7-amine

C21H16FN3OS — CID 58787193

IUPAC2-benzylsulfanyl-6-(4-fluorophenoxy)quinazolin-7-amine
SMILESNc1cc2nc(SCc3ccccc3)ncc2cc1Oc1ccc(F)cc1
InChIInChI=1S/C21H16FN3OS/c22-16-6-8-17(9-7-16)26-20-10-15-12-24-21(25-19(15)11-18(20)23)27-13-14-4-2-1-3-5-14/h1-12H,13,23H2
InChIKeyOHQGSUUVJIYZKP-UHFFFAOYSA-N
MW377.44 g/mol
LogP5.44
Rot. Bonds5

About 2-benzylsulfanyl-6-(4-fluorophenoxy)quinazolin-7-amine

2-benzylsulfanyl-6-(4-fluorophenoxy)quinazolin-7-amine (PubChem CID 58787193) has the molecular formula C21H16FN3OS and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-(4-fluorophenoxy)quinazolin-7-amine.

Molecular Properties

Compound Name2-benzylsulfanyl-6-(4-fluorophenoxy)quinazolin-7-amine
PubChem CID58787193
Molecular FormulaC21H16FN3OS
Molecular Weight377.44 g/mol
Exact Mass377.10
IUPAC Name2-benzylsulfanyl-6-(4-fluorophenoxy)quinazolin-7-amine
SMILESNc1cc2nc(SCc3ccccc3)ncc2cc1Oc1ccc(F)cc1
InChIInChI=1S/C21H16FN3OS/c22-16-6-8-17(9-7-16)26-20-10-15-12-24-21(25-19(15)11-18(20)23)27-13-14-4-2-1-3-5-14/h1-12H,13,23H2
InChIKeyOHQGSUUVJIYZKP-UHFFFAOYSA-N
XLogP5.44
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.44
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-(4-fluorophenoxy)quinazolin-7-amine?
The IUPAC name of 2-benzylsulfanyl-6-(4-fluorophenoxy)quinazolin-7-amine (CID 58787193) is 2-benzylsulfanyl-6-(4-fluorophenoxy)quinazolin-7-amine.
What is the SMILES notation for 2-benzylsulfanyl-6-(4-fluorophenoxy)quinazolin-7-amine?
The canonical SMILES for 2-benzylsulfanyl-6-(4-fluorophenoxy)quinazolin-7-amine is Nc1cc2nc(SCc3ccccc3)ncc2cc1Oc1ccc(F)cc1.
What is the InChIKey of 2-benzylsulfanyl-6-(4-fluorophenoxy)quinazolin-7-amine?
The InChIKey is OHQGSUUVJIYZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3OS/c22-16-6-8-17(9-7-16)26-20-10-15-12-24-21(25-19(15)11-18(20)23)27-13-14-4-2-1-3-5-14/h1-12H,13,23H2.
What are the key properties of 2-benzylsulfanyl-6-(4-fluorophenoxy)quinazolin-7-amine?
2-benzylsulfanyl-6-(4-fluorophenoxy)quinazolin-7-amine has a molecular weight of 377.44 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-(4-fluorophenoxy)quinazolin-7-amine is sourced from PubChem (CID 58787193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).