6,7-diethoxy-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one

C15H20N2O4S — CID 3243613

IUPAC6,7-diethoxy-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCOc1cc2[nH]c(=S)n(CCOC)c(=O)c2cc1OCC
InChIInChI=1S/C15H20N2O4S/c1-4-20-12-8-10-11(9-13(12)21-5-2)16-15(22)17(14(10)18)6-7-19-3/h8-9H,4-7H2,1-3H3,(H,16,22)
InChIKeyWOMOJNRBHSPTIB-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.50
Rot. Bonds7

About 6,7-diethoxy-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one

6,7-diethoxy-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 3243613) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 6,7-diethoxy-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6,7-diethoxy-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID3243613
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name6,7-diethoxy-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCOc1cc2[nH]c(=S)n(CCOC)c(=O)c2cc1OCC
InChIInChI=1S/C15H20N2O4S/c1-4-20-12-8-10-11(9-13(12)21-5-2)16-15(22)17(14(10)18)6-7-19-3/h8-9H,4-7H2,1-3H3,(H,16,22)
InChIKeyWOMOJNRBHSPTIB-UHFFFAOYSA-N
XLogP2.50
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6,7-diethoxy-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 3243613) is 6,7-diethoxy-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6,7-diethoxy-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6,7-diethoxy-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one is CCOc1cc2[nH]c(=S)n(CCOC)c(=O)c2cc1OCC.
What is the InChIKey of 6,7-diethoxy-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is WOMOJNRBHSPTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-4-20-12-8-10-11(9-13(12)21-5-2)16-15(22)17(14(10)18)6-7-19-3/h8-9H,4-7H2,1-3H3,(H,16,22).
What are the key properties of 6,7-diethoxy-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one?
6,7-diethoxy-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 324.40 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 3243613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).