6-bromo-1,5-dichloro-3-ethylsulfanyl-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline

C14H10BrCl2N3OS — CID 177272157

IUPAC6-bromo-1,5-dichloro-3-ethylsulfanyl-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline
SMILES[C-]#[N+]CC1OCc2c(Br)c(Cl)c3nc(SCC)nc(Cl)c3c21
InChIInChI=1S/C14H10BrCl2N3OS/c1-3-22-14-19-12-9(13(17)20-14)8-6(10(15)11(12)16)5-21-7(8)4-18-2/h7H,3-5H2,1H3
InChIKeyDGGXFFAWTMEWTC-UHFFFAOYSA-N
MW419.13 g/mol
LogP5.30
Rot. Bonds3

About 6-bromo-1,5-dichloro-3-ethylsulfanyl-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline

6-bromo-1,5-dichloro-3-ethylsulfanyl-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline (PubChem CID 177272157) has the molecular formula C14H10BrCl2N3OS and a molecular weight of 419.13 g/mol. Its IUPAC name is 6-bromo-1,5-dichloro-3-ethylsulfanyl-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline.

Molecular Properties

Compound Name6-bromo-1,5-dichloro-3-ethylsulfanyl-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline
PubChem CID177272157
Molecular FormulaC14H10BrCl2N3OS
Molecular Weight419.13 g/mol
Exact Mass416.91
IUPAC Name6-bromo-1,5-dichloro-3-ethylsulfanyl-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline
SMILES[C-]#[N+]CC1OCc2c(Br)c(Cl)c3nc(SCC)nc(Cl)c3c21
InChIInChI=1S/C14H10BrCl2N3OS/c1-3-22-14-19-12-9(13(17)20-14)8-6(10(15)11(12)16)5-21-7(8)4-18-2/h7H,3-5H2,1H3
InChIKeyDGGXFFAWTMEWTC-UHFFFAOYSA-N
XLogP5.30
TPSA39.37 Ų
H-Bond Donors
H-Bond Acceptors4
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 ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 6-bromo-1,5-dichloro-3-ethylsulfanyl-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 169201857
CID 169201857
CID 169201937
CID 169201937
CID 169201943
CID 169201943
CID 170689560
CID 170689560
CID 172205524
CID 172205524
CID 169201797
CID 169201797
CID 169201873
CID 169201873
CID 169201975
CID 169201975
CID 169201991
CID 169201991
CID 169202259
CID 169202259
CID 169202447
CID 169202447
CID 169202493
CID 169202493

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,5-dichloro-3-ethylsulfanyl-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline?
The IUPAC name of 6-bromo-1,5-dichloro-3-ethylsulfanyl-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline (CID 177272157) is 6-bromo-1,5-dichloro-3-ethylsulfanyl-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline.
What is the SMILES notation for 6-bromo-1,5-dichloro-3-ethylsulfanyl-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline?
The canonical SMILES for 6-bromo-1,5-dichloro-3-ethylsulfanyl-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline is [C-]#[N+]CC1OCc2c(Br)c(Cl)c3nc(SCC)nc(Cl)c3c21.
What is the InChIKey of 6-bromo-1,5-dichloro-3-ethylsulfanyl-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline?
The InChIKey is DGGXFFAWTMEWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl2N3OS/c1-3-22-14-19-12-9(13(17)20-14)8-6(10(15)11(12)16)5-21-7(8)4-18-2/h7H,3-5H2,1H3.
What are the key properties of 6-bromo-1,5-dichloro-3-ethylsulfanyl-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline?
6-bromo-1,5-dichloro-3-ethylsulfanyl-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline has a molecular weight of 419.13 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,5-dichloro-3-ethylsulfanyl-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline is sourced from PubChem (CID 177272157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).