4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]quinazoline

C23H17FN2O2S — CID 9324731

IUPAC4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]quinazoline
SMILESFc1cc2c(c(CSc3ncnc4ccccc34)c1)O[C@@H](c1ccccc1)OC2
InChIInChI=1S/C23H17FN2O2S/c24-18-10-16-12-27-23(15-6-2-1-3-7-15)28-21(16)17(11-18)13-29-22-19-8-4-5-9-20(19)25-14-26-22/h1-11,14,23H,12-13H2/t23-/m0/s1
InChIKeyOSORKJCQBZXFBN-QHCPKHFHSA-N
MW404.47 g/mol
LogP5.67
Rot. Bonds4

About 4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]quinazoline

4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]quinazoline (PubChem CID 9324731) has the molecular formula C23H17FN2O2S and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]quinazoline.

Molecular Properties

Compound Name4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]quinazoline
PubChem CID9324731
Molecular FormulaC23H17FN2O2S
Molecular Weight404.47 g/mol
Exact Mass404.10
IUPAC Name4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]quinazoline
SMILESFc1cc2c(c(CSc3ncnc4ccccc34)c1)O[C@@H](c1ccccc1)OC2
InChIInChI=1S/C23H17FN2O2S/c24-18-10-16-12-27-23(15-6-2-1-3-7-15)28-21(16)17(11-18)13-29-22-19-8-4-5-9-20(19)25-14-26-22/h1-11,14,23H,12-13H2/t23-/m0/s1
InChIKeyOSORKJCQBZXFBN-QHCPKHFHSA-N
XLogP5.67
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]quinazoline?
The IUPAC name of 4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]quinazoline (CID 9324731) is 4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]quinazoline.
What is the SMILES notation for 4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]quinazoline?
The canonical SMILES for 4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]quinazoline is Fc1cc2c(c(CSc3ncnc4ccccc34)c1)O[C@@H](c1ccccc1)OC2.
What is the InChIKey of 4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]quinazoline?
The InChIKey is OSORKJCQBZXFBN-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H17FN2O2S/c24-18-10-16-12-27-23(15-6-2-1-3-7-15)28-21(16)17(11-18)13-29-22-19-8-4-5-9-20(19)25-14-26-22/h1-11,14,23H,12-13H2/t23-/m0/s1.
What are the key properties of 4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]quinazoline?
4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]quinazoline has a molecular weight of 404.47 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]quinazoline is sourced from PubChem (CID 9324731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).