2-(6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile

C14H10BrClFN3OS — CID 169201937

IUPAC2-(6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile
SMILESCCSc1nc(Cl)c2c3c(c(Br)c(F)c2n1)COC3CC#N
InChIInChI=1S/C14H10BrClFN3OS/c1-2-22-14-19-12-9(13(16)20-14)8-6(10(15)11(12)17)5-21-7(8)3-4-18/h7H,2-3,5H2,1H3
InChIKeyVOWNNJRDYSEKSN-UHFFFAOYSA-N
MW402.68 g/mol
LogP4.78
Rot. Bonds3

About 2-(6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile

2-(6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile (PubChem CID 169201937) has the molecular formula C14H10BrClFN3OS and a molecular weight of 402.68 g/mol. Its IUPAC name is 2-(6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile
PubChem CID169201937
Molecular FormulaC14H10BrClFN3OS
Molecular Weight402.68 g/mol
Exact Mass400.94
IUPAC Name2-(6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile
SMILESCCSc1nc(Cl)c2c3c(c(Br)c(F)c2n1)COC3CC#N
InChIInChI=1S/C14H10BrClFN3OS/c1-2-22-14-19-12-9(13(16)20-14)8-6(10(15)11(12)17)5-21-7(8)3-4-18/h7H,2-3,5H2,1H3
InChIKeyVOWNNJRDYSEKSN-UHFFFAOYSA-N
XLogP4.78
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.68
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile with MolForge

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Related Compounds

6-Bromo-1-chloro-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline
CID 169201857
6-Bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline
CID 169201864
6-Bromo-1-chloro-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline
CID 169201889
6-Bromo-3-ethylsulfanyl-5-fluoro-1-methoxy-7,9-dihydrofuro[3,4-f]quinazoline
CID 169201936
6-Bromo-1-chloro-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline
CID 169201943
6-bromo-N-[[1-(dimethylamino)cyclopentyl]methyl]-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-amine
CID 169202586
6-Bromo-1-chloro-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline
CID 170689560
1-(6-bromo-1-chloro-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-3-yl)-N,N-dimethylazetidin-3-amine
CID 172205457
6-Bromo-1-chloro-3-ethylsulfinyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline
CID 172205524
(3S)-1-(6-bromo-1-chloro-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-3-yl)-N,N-dimethylpyrrolidin-3-amine
CID 172205599
1-(6-bromo-1-chloro-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-3-yl)-N,N,3-trimethylazetidin-3-amine
CID 172205709
1-[1-[(6-bromo-1-chloro-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-3-yl)oxymethyl]cyclopropyl]-N,N-dimethylmethanamine
CID 172205736

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile?
The IUPAC name of 2-(6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile (CID 169201937) is 2-(6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile.
What is the SMILES notation for 2-(6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile?
The canonical SMILES for 2-(6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile is CCSc1nc(Cl)c2c3c(c(Br)c(F)c2n1)COC3CC#N.
What is the InChIKey of 2-(6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile?
The InChIKey is VOWNNJRDYSEKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClFN3OS/c1-2-22-14-19-12-9(13(16)20-14)8-6(10(15)11(12)17)5-21-7(8)3-4-18/h7H,2-3,5H2,1H3.
What are the key properties of 2-(6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile?
2-(6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile has a molecular weight of 402.68 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile is sourced from PubChem (CID 169201937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).