2-(5-chloro-1-benzofuran-2-yl)-3-[(2-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one

C29H18ClN3O2S — CID 126292185

IUPAC2-(5-chloro-1-benzofuran-2-yl)-3-[(2-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccccc1Sc1ccccc1
InChIInChI=1S/C29H18ClN3O2S/c30-21-14-15-25-20(16-21)17-26(35-25)28-32-24-12-6-5-11-23(24)29(34)33(28)31-18-19-8-4-7-13-27(19)36-22-9-2-1-3-10-22/h1-18H
InChIKeyYFPHZSJVJVLUBQ-UHFFFAOYSA-N
MW508.00 g/mol
LogP7.50
Rot. Bonds5

About 2-(5-chloro-1-benzofuran-2-yl)-3-[(2-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one

2-(5-chloro-1-benzofuran-2-yl)-3-[(2-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126292185) has the molecular formula C29H18ClN3O2S and a molecular weight of 508.00 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[(2-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(5-chloro-1-benzofuran-2-yl)-3-[(2-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one
PubChem CID126292185
Molecular FormulaC29H18ClN3O2S
Molecular Weight508.00 g/mol
Exact Mass507.08
IUPAC Name2-(5-chloro-1-benzofuran-2-yl)-3-[(2-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccccc1Sc1ccccc1
InChIInChI=1S/C29H18ClN3O2S/c30-21-14-15-25-20(16-21)17-26(35-25)28-32-24-12-6-5-11-23(24)29(34)33(28)31-18-19-8-4-7-13-27(19)36-22-9-2-1-3-10-22/h1-18H
InChIKeyYFPHZSJVJVLUBQ-UHFFFAOYSA-N
XLogP7.50
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 57.50
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

3-(benzylideneamino)-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126310077
2-(5-chloro-1-benzofuran-2-yl)-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126298598
2-(5-chloro-1-benzofuran-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one
CID 126288260
3-[(4-bromothiophen-2-yl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126287660
2-(5-chloro-1-benzofuran-2-yl)-3-(thiophen-2-ylmethylideneamino)quinazolin-4-one
CID 126300139
2-(5-chloro-1-benzofuran-2-yl)-3-[(5-chloro-2,3-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126294784
2-phenyl-3-[(2-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one
CID 3949629
3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126304666
2-(5-chloro-1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)quinazolin-4-one
CID 126289730
2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126289451
2-(5-chloro-1-benzofuran-2-yl)-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one
CID 126309273
2-(5-chloro-1-benzofuran-2-yl)-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126297539

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[(2-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[(2-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one (CID 126292185) is 2-(5-chloro-1-benzofuran-2-yl)-3-[(2-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(5-chloro-1-benzofuran-2-yl)-3-[(2-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[(2-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccccc1Sc1ccccc1.
What is the InChIKey of 2-(5-chloro-1-benzofuran-2-yl)-3-[(2-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is YFPHZSJVJVLUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClN3O2S/c30-21-14-15-25-20(16-21)17-26(35-25)28-32-24-12-6-5-11-23(24)29(34)33(28)31-18-19-8-4-7-13-27(19)36-22-9-2-1-3-10-22/h1-18H.
What are the key properties of 2-(5-chloro-1-benzofuran-2-yl)-3-[(2-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one?
2-(5-chloro-1-benzofuran-2-yl)-3-[(2-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 508.00 g/mol, XLogP of 7.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-benzofuran-2-yl)-3-[(2-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126292185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).