3-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-bromo-2-propylquinazolin-4-one

C23H18BrN5O2S — CID 126331352

IUPAC3-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-bromo-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2nc3ccccc3[nH]2)o1
InChIInChI=1S/C23H18BrN5O2S/c1-2-5-20-26-17-10-8-14(24)12-16(17)22(30)29(20)25-13-15-9-11-21(31-15)32-23-27-18-6-3-4-7-19(18)28-23/h3-4,6-13H,2,5H2,1H3,(H,27,28)
InChIKeyXRQFRSMDSDYABB-UHFFFAOYSA-N
MW508.40 g/mol
LogP5.61
Rot. Bonds6

About 3-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-bromo-2-propylquinazolin-4-one

3-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-bromo-2-propylquinazolin-4-one (PubChem CID 126331352) has the molecular formula C23H18BrN5O2S and a molecular weight of 508.40 g/mol. Its IUPAC name is 3-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-bromo-2-propylquinazolin-4-one.

Molecular Properties

Compound Name3-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-bromo-2-propylquinazolin-4-one
PubChem CID126331352
Molecular FormulaC23H18BrN5O2S
Molecular Weight508.40 g/mol
Exact Mass507.04
IUPAC Name3-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-bromo-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2nc3ccccc3[nH]2)o1
InChIInChI=1S/C23H18BrN5O2S/c1-2-5-20-26-17-10-8-14(24)12-16(17)22(30)29(20)25-13-15-9-11-21(31-15)32-23-27-18-6-3-4-7-19(18)28-23/h3-4,6-13H,2,5H2,1H3,(H,27,28)
InChIKeyXRQFRSMDSDYABB-UHFFFAOYSA-N
XLogP5.61
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.40
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[(4-chlorophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126328161
6-bromo-3-[(5-methylthiophen-2-yl)methylideneamino]-2-propylquinazolin-4-one
CID 126319220
6-bromo-3-[(2-bromophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126329972
N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-bromo-2-methoxybenzamide
CID 126193344
6-bromo-3-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126318328
6-bromo-3-[(1-phenylpyrrol-2-yl)methylideneamino]-2-propylquinazolin-4-one
CID 126320801
3-[5-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid
CID 126302722
6-bromo-3-[[5-(4-bromo-2-fluorophenyl)furan-2-yl]methylideneamino]-2-butylquinazolin-4-one
CID 126316430
6-bromo-3-[(3,4-dichlorophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126322458
6-bromo-3-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126321038
6-bromo-3-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126337704
6-bromo-3-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126330132

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-bromo-2-propylquinazolin-4-one?
The IUPAC name of 3-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-bromo-2-propylquinazolin-4-one (CID 126331352) is 3-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-bromo-2-propylquinazolin-4-one.
What is the SMILES notation for 3-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-bromo-2-propylquinazolin-4-one?
The canonical SMILES for 3-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-bromo-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2nc3ccccc3[nH]2)o1.
What is the InChIKey of 3-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-bromo-2-propylquinazolin-4-one?
The InChIKey is XRQFRSMDSDYABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN5O2S/c1-2-5-20-26-17-10-8-14(24)12-16(17)22(30)29(20)25-13-15-9-11-21(31-15)32-23-27-18-6-3-4-7-19(18)28-23/h3-4,6-13H,2,5H2,1H3,(H,27,28).
What are the key properties of 3-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-bromo-2-propylquinazolin-4-one?
3-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-bromo-2-propylquinazolin-4-one has a molecular weight of 508.40 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-bromo-2-propylquinazolin-4-one is sourced from PubChem (CID 126331352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).