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

C14H10BrCl2N3OS — CID 169202447

IUPAC2-(6-bromo-1,5-dichloro-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile
SMILESCCSc1nc(Cl)c2c3c(c(Br)c(Cl)c2n1)COC3CC#N
InChIInChI=1S/C14H10BrCl2N3OS/c1-2-22-14-19-12-9(13(17)20-14)8-6(10(15)11(12)16)5-21-7(8)3-4-18/h7H,2-3,5H2,1H3
InChIKeySJDPMPWEVRTADH-UHFFFAOYSA-N
MW419.13 g/mol
LogP5.30
Rot. Bonds3

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

2-(6-bromo-1,5-dichloro-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile (PubChem CID 169202447) has the molecular formula C14H10BrCl2N3OS and a molecular weight of 419.13 g/mol. Its IUPAC name is 2-(6-bromo-1,5-dichloro-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-bromo-1,5-dichloro-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile
PubChem CID169202447
Molecular FormulaC14H10BrCl2N3OS
Molecular Weight419.13 g/mol
Exact Mass416.91
IUPAC Name2-(6-bromo-1,5-dichloro-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile
SMILESCCSc1nc(Cl)c2c3c(c(Br)c(Cl)c2n1)COC3CC#N
InChIInChI=1S/C14H10BrCl2N3OS/c1-2-22-14-19-12-9(13(17)20-14)8-6(10(15)11(12)16)5-21-7(8)3-4-18/h7H,2-3,5H2,1H3
InChIKeySJDPMPWEVRTADH-UHFFFAOYSA-N
XLogP5.30
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.13
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,5-dichloro-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile?
The IUPAC name of 2-(6-bromo-1,5-dichloro-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile (CID 169202447) is 2-(6-bromo-1,5-dichloro-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile.
What is the SMILES notation for 2-(6-bromo-1,5-dichloro-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile?
The canonical SMILES for 2-(6-bromo-1,5-dichloro-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile is CCSc1nc(Cl)c2c3c(c(Br)c(Cl)c2n1)COC3CC#N.
What is the InChIKey of 2-(6-bromo-1,5-dichloro-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile?
The InChIKey is SJDPMPWEVRTADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl2N3OS/c1-2-22-14-19-12-9(13(17)20-14)8-6(10(15)11(12)16)5-21-7(8)3-4-18/h7H,2-3,5H2,1H3.
What are the key properties of 2-(6-bromo-1,5-dichloro-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile?
2-(6-bromo-1,5-dichloro-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile has a molecular weight of 419.13 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,5-dichloro-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile is sourced from PubChem (CID 169202447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).