(4-aminoquinazolin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate

C18H16FN3O2S — CID 35424878

IUPAC(4-aminoquinazolin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate
SMILESNc1nc(COC(=O)CCSc2ccc(F)cc2)nc2ccccc12
InChIInChI=1S/C18H16FN3O2S/c19-12-5-7-13(8-6-12)25-10-9-17(23)24-11-16-21-15-4-2-1-3-14(15)18(20)22-16/h1-8H,9-11H2,(H2,20,21,22)
InChIKeyUPWKQXCEZIDGOS-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.58
Rot. Bonds6

About (4-aminoquinazolin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate

(4-aminoquinazolin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 35424878) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is (4-aminoquinazolin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name(4-aminoquinazolin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID35424878
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Name(4-aminoquinazolin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate
SMILESNc1nc(COC(=O)CCSc2ccc(F)cc2)nc2ccccc12
InChIInChI=1S/C18H16FN3O2S/c19-12-5-7-13(8-6-12)25-10-9-17(23)24-11-16-21-15-4-2-1-3-14(15)18(20)22-16/h1-8H,9-11H2,(H2,20,21,22)
InChIKeyUPWKQXCEZIDGOS-UHFFFAOYSA-N
XLogP3.58
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-aminoquinazolin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of (4-aminoquinazolin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate (CID 35424878) is (4-aminoquinazolin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for (4-aminoquinazolin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for (4-aminoquinazolin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate is Nc1nc(COC(=O)CCSc2ccc(F)cc2)nc2ccccc12.
What is the InChIKey of (4-aminoquinazolin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is UPWKQXCEZIDGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c19-12-5-7-13(8-6-12)25-10-9-17(23)24-11-16-21-15-4-2-1-3-14(15)18(20)22-16/h1-8H,9-11H2,(H2,20,21,22).
What are the key properties of (4-aminoquinazolin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate?
(4-aminoquinazolin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 357.41 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminoquinazolin-2-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 35424878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).