6-bromo-1-chloro-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline

C12H9BrClFN2O3S — CID 169201857

IUPAC6-bromo-1-chloro-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline
SMILESCCS(=O)(=O)c1nc(Cl)c2c3c(c(Br)c(F)c2n1)COC3
InChIInChI=1S/C12H9BrClFN2O3S/c1-2-21(18,19)12-16-10-7(11(14)17-12)5-3-20-4-6(5)8(13)9(10)15/h2-4H2,1H3
InChIKeyWMRHLSNMVNPBEL-UHFFFAOYSA-N
MW395.64 g/mol
LogP3.01
Rot. Bonds2

About 6-bromo-1-chloro-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline

6-bromo-1-chloro-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline (PubChem CID 169201857) has the molecular formula C12H9BrClFN2O3S and a molecular weight of 395.64 g/mol. Its IUPAC name is 6-bromo-1-chloro-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline.

Molecular Properties

Compound Name6-bromo-1-chloro-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline
PubChem CID169201857
Molecular FormulaC12H9BrClFN2O3S
Molecular Weight395.64 g/mol
Exact Mass393.92
IUPAC Name6-bromo-1-chloro-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline
SMILESCCS(=O)(=O)c1nc(Cl)c2c3c(c(Br)c(F)c2n1)COC3
InChIInChI=1S/C12H9BrClFN2O3S/c1-2-21(18,19)12-16-10-7(11(14)17-12)5-3-20-4-6(5)8(13)9(10)15/h2-4H2,1H3
InChIKeyWMRHLSNMVNPBEL-UHFFFAOYSA-N
XLogP3.01
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.64
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-chloro-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline?
The IUPAC name of 6-bromo-1-chloro-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline (CID 169201857) is 6-bromo-1-chloro-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline.
What is the SMILES notation for 6-bromo-1-chloro-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline?
The canonical SMILES for 6-bromo-1-chloro-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline is CCS(=O)(=O)c1nc(Cl)c2c3c(c(Br)c(F)c2n1)COC3.
What is the InChIKey of 6-bromo-1-chloro-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline?
The InChIKey is WMRHLSNMVNPBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFN2O3S/c1-2-21(18,19)12-16-10-7(11(14)17-12)5-3-20-4-6(5)8(13)9(10)15/h2-4H2,1H3.
What are the key properties of 6-bromo-1-chloro-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline?
6-bromo-1-chloro-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline has a molecular weight of 395.64 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-chloro-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline is sourced from PubChem (CID 169201857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).