3-[3-(furan-2-ylmethoxy)propyl]-2-sulfanylidene-1H-quinazolin-4-one

C16H16N2O3S — CID 17463147

IUPAC3-[3-(furan-2-ylmethoxy)propyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1CCCOCc1ccco1
InChIInChI=1S/C16H16N2O3S/c19-15-13-6-1-2-7-14(13)17-16(22)18(15)8-4-9-20-11-12-5-3-10-21-12/h1-3,5-7,10H,4,8-9,11H2,(H,17,22)
InChIKeyFKLAQPUUQRRZOX-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.26
Rot. Bonds6

About 3-[3-(furan-2-ylmethoxy)propyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[3-(furan-2-ylmethoxy)propyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 17463147) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-[3-(furan-2-ylmethoxy)propyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[3-(furan-2-ylmethoxy)propyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID17463147
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name3-[3-(furan-2-ylmethoxy)propyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1CCCOCc1ccco1
InChIInChI=1S/C16H16N2O3S/c19-15-13-6-1-2-7-14(13)17-16(22)18(15)8-4-9-20-11-12-5-3-10-21-12/h1-3,5-7,10H,4,8-9,11H2,(H,17,22)
InChIKeyFKLAQPUUQRRZOX-UHFFFAOYSA-N
XLogP3.26
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(furan-2-ylmethoxy)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[3-(furan-2-ylmethoxy)propyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 17463147) is 3-[3-(furan-2-ylmethoxy)propyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[3-(furan-2-ylmethoxy)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[3-(furan-2-ylmethoxy)propyl]-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1CCCOCc1ccco1.
What is the InChIKey of 3-[3-(furan-2-ylmethoxy)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is FKLAQPUUQRRZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c19-15-13-6-1-2-7-14(13)17-16(22)18(15)8-4-9-20-11-12-5-3-10-21-12/h1-3,5-7,10H,4,8-9,11H2,(H,17,22).
What are the key properties of 3-[3-(furan-2-ylmethoxy)propyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[3-(furan-2-ylmethoxy)propyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 316.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(furan-2-ylmethoxy)propyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 17463147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).