N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine

C22H16FN3O2S — CID 3496026

IUPACN-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine
SMILESFc1ccccc1CSc1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1
InChIInChI=1S/C22H16FN3O2S/c23-17-7-3-1-5-14(17)12-29-22-25-18-8-4-2-6-16(18)21(26-22)24-15-9-10-19-20(11-15)28-13-27-19/h1-11H,12-13H2,(H,24,25,26)
InChIKeyYCWHFPVTYREUPD-UHFFFAOYSA-N
MW405.45 g/mol
LogP5.53
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine

N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine (PubChem CID 3496026) has the molecular formula C22H16FN3O2S and a molecular weight of 405.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine
PubChem CID3496026
Molecular FormulaC22H16FN3O2S
Molecular Weight405.45 g/mol
Exact Mass405.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine
SMILESFc1ccccc1CSc1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1
InChIInChI=1S/C22H16FN3O2S/c23-17-7-3-1-5-14(17)12-29-22-25-18-8-4-2-6-16(18)21(26-22)24-15-9-10-19-20(11-15)28-13-27-19/h1-11H,12-13H2,(H,24,25,26)
InChIKeyYCWHFPVTYREUPD-UHFFFAOYSA-N
XLogP5.53
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine (CID 3496026) is N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine is Fc1ccccc1CSc1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine?
The InChIKey is YCWHFPVTYREUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O2S/c23-17-7-3-1-5-14(17)12-29-22-25-18-8-4-2-6-16(18)21(26-22)24-15-9-10-19-20(11-15)28-13-27-19/h1-11H,12-13H2,(H,24,25,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine?
N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine has a molecular weight of 405.45 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine is sourced from PubChem (CID 3496026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).