1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylethanone

C18H14N2O3S — CID 4882471

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylethanone
SMILESO=C(CSc1ncnc2ccccc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H14N2O3S/c21-15(12-5-6-16-17(9-12)23-8-7-22-16)10-24-18-13-3-1-2-4-14(13)19-11-20-18/h1-6,9,11H,7-8,10H2
InChIKeyIVCHVIFOMLOYGO-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.38
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylethanone (PubChem CID 4882471) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylethanone
PubChem CID4882471
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylethanone
SMILESO=C(CSc1ncnc2ccccc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H14N2O3S/c21-15(12-5-6-16-17(9-12)23-8-7-22-16)10-24-18-13-3-1-2-4-14(13)19-11-20-18/h1-6,9,11H,7-8,10H2
InChIKeyIVCHVIFOMLOYGO-UHFFFAOYSA-N
XLogP3.38
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylethanone (CID 4882471) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylethanone is O=C(CSc1ncnc2ccccc12)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylethanone?
The InChIKey is IVCHVIFOMLOYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c21-15(12-5-6-16-17(9-12)23-8-7-22-16)10-24-18-13-3-1-2-4-14(13)19-11-20-18/h1-6,9,11H,7-8,10H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylethanone has a molecular weight of 338.39 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylethanone is sourced from PubChem (CID 4882471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).