1-(3,4-dihydroxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone

C17H14N2O3S — CID 7144820

IUPAC1-(3,4-dihydroxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)c2ccc(O)c(O)c2)c2ccccc2n1
InChIInChI=1S/C17H14N2O3S/c1-10-18-13-5-3-2-4-12(13)17(19-10)23-9-16(22)11-6-7-14(20)15(21)8-11/h2-8,20-21H,9H2,1H3
InChIKeyZXQJHEFQURQWMR-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.32
Rot. Bonds4

About 1-(3,4-dihydroxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone

1-(3,4-dihydroxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone (PubChem CID 7144820) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone
PubChem CID7144820
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)c2ccc(O)c(O)c2)c2ccccc2n1
InChIInChI=1S/C17H14N2O3S/c1-10-18-13-5-3-2-4-12(13)17(19-10)23-9-16(22)11-6-7-14(20)15(21)8-11/h2-8,20-21H,9H2,1H3
InChIKeyZXQJHEFQURQWMR-UHFFFAOYSA-N
XLogP3.32
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone (CID 7144820) is 1-(3,4-dihydroxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone is Cc1nc(SCC(=O)c2ccc(O)c(O)c2)c2ccccc2n1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone?
The InChIKey is ZXQJHEFQURQWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-10-18-13-5-3-2-4-12(13)17(19-10)23-9-16(22)11-6-7-14(20)15(21)8-11/h2-8,20-21H,9H2,1H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone?
1-(3,4-dihydroxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone has a molecular weight of 326.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone is sourced from PubChem (CID 7144820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).