6-bromo-3-[(5-chlorothiophen-2-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one

C16H13BrClN3OS — CID 126299661

IUPAC6-bromo-3-[(5-chlorothiophen-2-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)s1
InChIInChI=1S/C16H13BrClN3OS/c1-9(2)15-20-13-5-3-10(17)7-12(13)16(22)21(15)19-8-11-4-6-14(18)23-11/h3-9H,1-2H3
InChIKeyKOADFLUMHIFQPT-UHFFFAOYSA-N
MW410.72 g/mol
LogP4.88
Rot. Bonds3

About 6-bromo-3-[(5-chlorothiophen-2-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[(5-chlorothiophen-2-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126299661) has the molecular formula C16H13BrClN3OS and a molecular weight of 410.72 g/mol. Its IUPAC name is 6-bromo-3-[(5-chlorothiophen-2-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(5-chlorothiophen-2-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126299661
Molecular FormulaC16H13BrClN3OS
Molecular Weight410.72 g/mol
Exact Mass408.97
IUPAC Name6-bromo-3-[(5-chlorothiophen-2-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)s1
InChIInChI=1S/C16H13BrClN3OS/c1-9(2)15-20-13-5-3-10(17)7-12(13)16(22)21(15)19-8-11-4-6-14(18)23-11/h3-9H,1-2H3
InChIKeyKOADFLUMHIFQPT-UHFFFAOYSA-N
XLogP4.88
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.72
LogP ≤ 54.88
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-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126291690
6-bromo-2-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126288246
6-bromo-3-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126297013
6-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126294615
6-bromo-3-[(4-phenylsulfanylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126308570
6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126307818
6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126288415
6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 137125819
(2R)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126280377
6-bromo-3-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126284645
6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126282308
6-bromo-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 137125732

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(5-chlorothiophen-2-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(5-chlorothiophen-2-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126299661) is 6-bromo-3-[(5-chlorothiophen-2-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(5-chlorothiophen-2-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(5-chlorothiophen-2-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)s1.
What is the InChIKey of 6-bromo-3-[(5-chlorothiophen-2-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is KOADFLUMHIFQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN3OS/c1-9(2)15-20-13-5-3-10(17)7-12(13)16(22)21(15)19-8-11-4-6-14(18)23-11/h3-9H,1-2H3.
What are the key properties of 6-bromo-3-[(5-chlorothiophen-2-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[(5-chlorothiophen-2-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 410.72 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(5-chlorothiophen-2-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126299661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).