6-bromo-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one

C18H17BrN2O3S — CID 4877843

IUPAC6-bromo-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(SCC2CCCO2)n1Cc1ccco1
InChIInChI=1S/C18H17BrN2O3S/c19-12-5-6-16-15(9-12)17(22)21(10-13-3-1-7-23-13)18(20-16)25-11-14-4-2-8-24-14/h1,3,5-7,9,14H,2,4,8,10-11H2
InChIKeyRTIAYBSGYFSRQI-UHFFFAOYSA-N
MW421.32 g/mol
LogP4.07
Rot. Bonds5

About 6-bromo-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one

6-bromo-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one (PubChem CID 4877843) has the molecular formula C18H17BrN2O3S and a molecular weight of 421.32 g/mol. Its IUPAC name is 6-bromo-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one
PubChem CID4877843
Molecular FormulaC18H17BrN2O3S
Molecular Weight421.32 g/mol
Exact Mass420.01
IUPAC Name6-bromo-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(SCC2CCCO2)n1Cc1ccco1
InChIInChI=1S/C18H17BrN2O3S/c19-12-5-6-16-15(9-12)17(22)21(10-13-3-1-7-23-13)18(20-16)25-11-14-4-2-8-24-14/h1,3,5-7,9,14H,2,4,8,10-11H2
InChIKeyRTIAYBSGYFSRQI-UHFFFAOYSA-N
XLogP4.07
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one?
The IUPAC name of 6-bromo-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one (CID 4877843) is 6-bromo-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 6-bromo-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one is O=c1c2cc(Br)ccc2nc(SCC2CCCO2)n1Cc1ccco1.
What is the InChIKey of 6-bromo-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one?
The InChIKey is RTIAYBSGYFSRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3S/c19-12-5-6-16-15(9-12)17(22)21(10-13-3-1-7-23-13)18(20-16)25-11-14-4-2-8-24-14/h1,3,5-7,9,14H,2,4,8,10-11H2.
What are the key properties of 6-bromo-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one?
6-bromo-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one has a molecular weight of 421.32 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 4877843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).