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

C25H21BrClN3O2S — CID 126329216

IUPAC6-bromo-3-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(Sc2ccc(Cl)cc2)o1
InChIInChI=1S/C25H21BrClN3O2S/c26-17-6-12-22-21(14-17)25(31)30(24(29-22)16-4-2-1-3-5-16)28-15-19-9-13-23(32-19)33-20-10-7-18(27)8-11-20/h6-16H,1-5H2
InChIKeyMWHASRWRXRWUFH-UHFFFAOYSA-N
MW542.89 g/mol
LogP7.49
Rot. Bonds5

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

6-bromo-3-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126329216) has the molecular formula C25H21BrClN3O2S and a molecular weight of 542.89 g/mol. Its IUPAC name is 6-bromo-3-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126329216
Molecular FormulaC25H21BrClN3O2S
Molecular Weight542.89 g/mol
Exact Mass541.02
IUPAC Name6-bromo-3-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(Sc2ccc(Cl)cc2)o1
InChIInChI=1S/C25H21BrClN3O2S/c26-17-6-12-22-21(14-17)25(31)30(24(29-22)16-4-2-1-3-5-16)28-15-19-9-13-23(32-19)33-20-10-7-18(27)8-11-20/h6-16H,1-5H2
InChIKeyMWHASRWRXRWUFH-UHFFFAOYSA-N
XLogP7.49
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.89
LogP ≤ 57.49
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-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126325376
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-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126331207
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-[[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
6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126326148
2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126320241
6-bromo-2-cyclohexyl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126319574

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126329216) is 6-bromo-3-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one is O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(Sc2ccc(Cl)cc2)o1.
What is the InChIKey of 6-bromo-3-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is MWHASRWRXRWUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrClN3O2S/c26-17-6-12-22-21(14-17)25(31)30(24(29-22)16-4-2-1-3-5-16)28-15-19-9-13-23(32-19)33-20-10-7-18(27)8-11-20/h6-16H,1-5H2.
What are the key properties of 6-bromo-3-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?
6-bromo-3-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 542.89 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126329216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).