3-(furan-2-ylmethyl)-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one

C15H14N2O4S — CID 866383

IUPAC3-(furan-2-ylmethyl)-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1cc2[nH]c(=S)n(Cc3ccco3)c(=O)c2cc1OC
InChIInChI=1S/C15H14N2O4S/c1-19-12-6-10-11(7-13(12)20-2)16-15(22)17(14(10)18)8-9-4-3-5-21-9/h3-7H,8H2,1-2H3,(H,16,22)
InChIKeyMJHAOKKNQKOMKD-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.72
Rot. Bonds4

About 3-(furan-2-ylmethyl)-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one

3-(furan-2-ylmethyl)-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 866383) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID866383
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name3-(furan-2-ylmethyl)-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1cc2[nH]c(=S)n(Cc3ccco3)c(=O)c2cc1OC
InChIInChI=1S/C15H14N2O4S/c1-19-12-6-10-11(7-13(12)20-2)16-15(22)17(14(10)18)8-9-4-3-5-21-9/h3-7H,8H2,1-2H3,(H,16,22)
InChIKeyMJHAOKKNQKOMKD-UHFFFAOYSA-N
XLogP2.72
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.72
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 3-(furan-2-ylmethyl)-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(furan-2-ylmethyl)-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one (CID 866383) is 3-(furan-2-ylmethyl)-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(furan-2-ylmethyl)-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(furan-2-ylmethyl)-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one is COc1cc2[nH]c(=S)n(Cc3ccco3)c(=O)c2cc1OC.
What is the InChIKey of 3-(furan-2-ylmethyl)-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is MJHAOKKNQKOMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-19-12-6-10-11(7-13(12)20-2)16-15(22)17(14(10)18)8-9-4-3-5-21-9/h3-7H,8H2,1-2H3,(H,16,22).
What are the key properties of 3-(furan-2-ylmethyl)-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one?
3-(furan-2-ylmethyl)-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 318.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 866383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).