6-bromo-3-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one

C25H20Br2ClN3O2S — CID 126325376

IUPAC6-bromo-3-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Br)c(Sc2ccc(Cl)cc2)o1
InChIInChI=1S/C25H20Br2ClN3O2S/c26-16-6-11-22-20(12-16)24(32)31(23(30-22)15-4-2-1-3-5-15)29-14-18-13-21(27)25(33-18)34-19-9-7-17(28)8-10-19/h6-15H,1-5H2
InChIKeyCHXBHVITPDXNAK-UHFFFAOYSA-N
MW621.78 g/mol
LogP8.25
Rot. Bonds5

About 6-bromo-3-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one

6-bromo-3-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126325376) has the molecular formula C25H20Br2ClN3O2S and a molecular weight of 621.78 g/mol. Its IUPAC name is 6-bromo-3-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126325376
Molecular FormulaC25H20Br2ClN3O2S
Molecular Weight621.78 g/mol
Exact Mass618.93
IUPAC Name6-bromo-3-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Br)c(Sc2ccc(Cl)cc2)o1
InChIInChI=1S/C25H20Br2ClN3O2S/c26-16-6-11-22-20(12-16)24(32)31(23(30-22)15-4-2-1-3-5-15)29-14-18-13-21(27)25(33-18)34-19-9-7-17(28)8-10-19/h6-15H,1-5H2
InChIKeyCHXBHVITPDXNAK-UHFFFAOYSA-N
XLogP8.25
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126329216
6-bromo-2-cyclohexyl-3-[(4-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one
CID 126323393
6-bromo-3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 137160399
6-bromo-2-cyclohexyl-3-[(3,4-dichlorophenyl)methylideneamino]quinazolin-4-one
CID 126328460
6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one
CID 137160443
6-bromo-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126321142
6-bromo-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126331207
6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126318008
6-bromo-2-cyclohexyl-3-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]quinazolin-4-one
CID 126316882
6-bromo-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126329135
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]acetonitrile
CID 126308948
2-[2,6-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126333799

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126325376) is 6-bromo-3-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one is O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Br)c(Sc2ccc(Cl)cc2)o1.
What is the InChIKey of 6-bromo-3-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is CHXBHVITPDXNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Br2ClN3O2S/c26-16-6-11-22-20(12-16)24(32)31(23(30-22)15-4-2-1-3-5-15)29-14-18-13-21(27)25(33-18)34-19-9-7-17(28)8-10-19/h6-15H,1-5H2.
What are the key properties of 6-bromo-3-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?
6-bromo-3-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 621.78 g/mol, XLogP of 8.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126325376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).