6-bromo-2-cyclohexyl-3-[(4-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one

C27H24BrN3OS — CID 126323393

IUPAC6-bromo-2-cyclohexyl-3-[(4-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C27H24BrN3OS/c28-21-13-16-25-24(17-21)27(32)31(26(30-25)20-7-3-1-4-8-20)29-18-19-11-14-23(15-12-19)33-22-9-5-2-6-10-22/h2,5-6,9-18,20H,1,3-4,7-8H2
InChIKeySXWPQKMEVWLSEF-UHFFFAOYSA-N
MW518.48 g/mol
LogP7.24
Rot. Bonds5

About 6-bromo-2-cyclohexyl-3-[(4-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-cyclohexyl-3-[(4-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126323393) has the molecular formula C27H24BrN3OS and a molecular weight of 518.48 g/mol. Its IUPAC name is 6-bromo-2-cyclohexyl-3-[(4-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-cyclohexyl-3-[(4-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one
PubChem CID126323393
Molecular FormulaC27H24BrN3OS
Molecular Weight518.48 g/mol
Exact Mass517.08
IUPAC Name6-bromo-2-cyclohexyl-3-[(4-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C27H24BrN3OS/c28-21-13-16-25-24(17-21)27(32)31(26(30-25)20-7-3-1-4-8-20)29-18-19-11-14-23(15-12-19)33-22-9-5-2-6-10-22/h2,5-6,9-18,20H,1,3-4,7-8H2
InChIKeySXWPQKMEVWLSEF-UHFFFAOYSA-N
XLogP7.24
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.48
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-2-cyclohexyl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126319574
6-bromo-3-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126329216
6-bromo-3-[(4-phenylsulfanylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126308570
6-bromo-3-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126325376
6-bromo-2-cyclohexyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 137160436
6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126318008
6-bromo-2-cyclohexyl-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126321689
6-bromo-3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126323913
6-bromo-3-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126318791
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-2-cyclohexyl-3-[(4-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-cyclohexyl-3-[(4-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one (CID 126323393) is 6-bromo-2-cyclohexyl-3-[(4-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-cyclohexyl-3-[(4-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-cyclohexyl-3-[(4-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one is O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 6-bromo-2-cyclohexyl-3-[(4-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is SXWPQKMEVWLSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN3OS/c28-21-13-16-25-24(17-21)27(32)31(26(30-25)20-7-3-1-4-8-20)29-18-19-11-14-23(15-12-19)33-22-9-5-2-6-10-22/h2,5-6,9-18,20H,1,3-4,7-8H2.
What are the key properties of 6-bromo-2-cyclohexyl-3-[(4-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-cyclohexyl-3-[(4-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 518.48 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-cyclohexyl-3-[(4-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126323393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).