1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylquinazolin-4-yl)sulfanylethanone

C20H18N2O3S — CID 3192187

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylquinazolin-4-yl)sulfanylethanone
SMILESCCc1nc(SCC(=O)c2ccc3c(c2)OCCO3)c2ccccc2n1
InChIInChI=1S/C20H18N2O3S/c1-2-19-21-15-6-4-3-5-14(15)20(22-19)26-12-16(23)13-7-8-17-18(11-13)25-10-9-24-17/h3-8,11H,2,9-10,12H2,1H3
InChIKeyDZUYFLJEVDDPOT-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.94
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylquinazolin-4-yl)sulfanylethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylquinazolin-4-yl)sulfanylethanone (PubChem CID 3192187) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylquinazolin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylquinazolin-4-yl)sulfanylethanone
PubChem CID3192187
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylquinazolin-4-yl)sulfanylethanone
SMILESCCc1nc(SCC(=O)c2ccc3c(c2)OCCO3)c2ccccc2n1
InChIInChI=1S/C20H18N2O3S/c1-2-19-21-15-6-4-3-5-14(15)20(22-19)26-12-16(23)13-7-8-17-18(11-13)25-10-9-24-17/h3-8,11H,2,9-10,12H2,1H3
InChIKeyDZUYFLJEVDDPOT-UHFFFAOYSA-N
XLogP3.94
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.94
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-(2-ethylquinazolin-4-yl)sulfanylethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylquinazolin-4-yl)sulfanylethanone (CID 3192187) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylquinazolin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylquinazolin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylquinazolin-4-yl)sulfanylethanone is CCc1nc(SCC(=O)c2ccc3c(c2)OCCO3)c2ccccc2n1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylquinazolin-4-yl)sulfanylethanone?
The InChIKey is DZUYFLJEVDDPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-2-19-21-15-6-4-3-5-14(15)20(22-19)26-12-16(23)13-7-8-17-18(11-13)25-10-9-24-17/h3-8,11H,2,9-10,12H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylquinazolin-4-yl)sulfanylethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylquinazolin-4-yl)sulfanylethanone has a molecular weight of 366.44 g/mol, XLogP of 3.94, 5 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-(2-ethylquinazolin-4-yl)sulfanylethanone is sourced from PubChem (CID 3192187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).