2-(2-benzylquinazolin-4-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

C25H20N2O3S — CID 1442560

IUPAC2-(2-benzylquinazolin-4-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESO=C(CSc1nc(Cc2ccccc2)nc2ccccc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H20N2O3S/c28-21(18-10-11-22-23(15-18)30-13-12-29-22)16-31-25-19-8-4-5-9-20(19)26-24(27-25)14-17-6-2-1-3-7-17/h1-11,15H,12-14,16H2
InChIKeyJAOGFJKZKNUZCY-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.97
Rot. Bonds6

About 2-(2-benzylquinazolin-4-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

2-(2-benzylquinazolin-4-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 1442560) has the molecular formula C25H20N2O3S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-(2-benzylquinazolin-4-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name2-(2-benzylquinazolin-4-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
PubChem CID1442560
Molecular FormulaC25H20N2O3S
Molecular Weight428.51 g/mol
Exact Mass428.12
IUPAC Name2-(2-benzylquinazolin-4-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESO=C(CSc1nc(Cc2ccccc2)nc2ccccc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H20N2O3S/c28-21(18-10-11-22-23(15-18)30-13-12-29-22)16-31-25-19-8-4-5-9-20(19)26-24(27-25)14-17-6-2-1-3-7-17/h1-11,15H,12-14,16H2
InChIKeyJAOGFJKZKNUZCY-UHFFFAOYSA-N
XLogP4.97
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylquinazolin-4-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The IUPAC name of 2-(2-benzylquinazolin-4-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (CID 1442560) is 2-(2-benzylquinazolin-4-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 2-(2-benzylquinazolin-4-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The canonical SMILES for 2-(2-benzylquinazolin-4-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is O=C(CSc1nc(Cc2ccccc2)nc2ccccc12)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2-benzylquinazolin-4-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The InChIKey is JAOGFJKZKNUZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3S/c28-21(18-10-11-22-23(15-18)30-13-12-29-22)16-31-25-19-8-4-5-9-20(19)26-24(27-25)14-17-6-2-1-3-7-17/h1-11,15H,12-14,16H2.
What are the key properties of 2-(2-benzylquinazolin-4-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
2-(2-benzylquinazolin-4-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 428.51 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylquinazolin-4-yl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 1442560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).