3-(furan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one

C13H10N2O2S — CID 801286

IUPAC3-(furan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1Cc1ccco1
InChIInChI=1S/C13H10N2O2S/c16-12-10-5-1-2-6-11(10)14-13(18)15(12)8-9-4-3-7-17-9/h1-7H,8H2,(H,14,18)
InChIKeyDZUDSAYOEVFSAS-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.70
Rot. Bonds2

About 3-(furan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one

3-(furan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 801286) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID801286
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name3-(furan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1Cc1ccco1
InChIInChI=1S/C13H10N2O2S/c16-12-10-5-1-2-6-11(10)14-13(18)15(12)8-9-4-3-7-17-9/h1-7H,8H2,(H,14,18)
InChIKeyDZUDSAYOEVFSAS-UHFFFAOYSA-N
XLogP2.70
TPSA50.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(furan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 801286) is 3-(furan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(furan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(furan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1Cc1ccco1.
What is the InChIKey of 3-(furan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is DZUDSAYOEVFSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c16-12-10-5-1-2-6-11(10)14-13(18)15(12)8-9-4-3-7-17-9/h1-7H,8H2,(H,14,18).
What are the key properties of 3-(furan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(furan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 258.30 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 801286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).