2-(5-chloro-1-benzofuran-2-yl)-3-(thiophen-2-ylmethylideneamino)quinazolin-4-one

C21H12ClN3O2S — CID 126300139

IUPAC2-(5-chloro-1-benzofuran-2-yl)-3-(thiophen-2-ylmethylideneamino)quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cccs1
InChIInChI=1S/C21H12ClN3O2S/c22-14-7-8-18-13(10-14)11-19(27-18)20-24-17-6-2-1-5-16(17)21(26)25(20)23-12-15-4-3-9-28-15/h1-12H
InChIKeyKNMUOSVQGJYFCH-UHFFFAOYSA-N
MW405.87 g/mol
LogP5.41
Rot. Bonds3

About 2-(5-chloro-1-benzofuran-2-yl)-3-(thiophen-2-ylmethylideneamino)quinazolin-4-one

2-(5-chloro-1-benzofuran-2-yl)-3-(thiophen-2-ylmethylideneamino)quinazolin-4-one (PubChem CID 126300139) has the molecular formula C21H12ClN3O2S and a molecular weight of 405.87 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-(thiophen-2-ylmethylideneamino)quinazolin-4-one.

Molecular Properties

Compound Name2-(5-chloro-1-benzofuran-2-yl)-3-(thiophen-2-ylmethylideneamino)quinazolin-4-one
PubChem CID126300139
Molecular FormulaC21H12ClN3O2S
Molecular Weight405.87 g/mol
Exact Mass405.03
IUPAC Name2-(5-chloro-1-benzofuran-2-yl)-3-(thiophen-2-ylmethylideneamino)quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cccs1
InChIInChI=1S/C21H12ClN3O2S/c22-14-7-8-18-13(10-14)11-19(27-18)20-24-17-6-2-1-5-16(17)21(26)25(20)23-12-15-4-3-9-28-15/h1-12H
InChIKeyKNMUOSVQGJYFCH-UHFFFAOYSA-N
XLogP5.41
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.87
LogP ≤ 55.41
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
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-[[2-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one
CID 126288260
2-(5-chloro-1-benzofuran-2-yl)-3-[(2-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one
CID 126292185
2-(5-chloro-1-benzofuran-2-yl)-3-[(3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126302330
3-[(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 137036436
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-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126298598
2-(5-chloro-1-benzofuran-2-yl)-3-[[4-(diethylamino)phenyl]methylideneamino]quinazolin-4-one
CID 126308472
2-(5-chloro-1-benzofuran-2-yl)-3-[(5-chloro-2,3-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126294784
2-(5-chloro-1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]quinazolin-4-one
CID 126299471
3-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126304666

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-(thiophen-2-ylmethylideneamino)quinazolin-4-one?
The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-(thiophen-2-ylmethylideneamino)quinazolin-4-one (CID 126300139) is 2-(5-chloro-1-benzofuran-2-yl)-3-(thiophen-2-ylmethylideneamino)quinazolin-4-one.
What is the SMILES notation for 2-(5-chloro-1-benzofuran-2-yl)-3-(thiophen-2-ylmethylideneamino)quinazolin-4-one?
The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-(thiophen-2-ylmethylideneamino)quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cccs1.
What is the InChIKey of 2-(5-chloro-1-benzofuran-2-yl)-3-(thiophen-2-ylmethylideneamino)quinazolin-4-one?
The InChIKey is KNMUOSVQGJYFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClN3O2S/c22-14-7-8-18-13(10-14)11-19(27-18)20-24-17-6-2-1-5-16(17)21(26)25(20)23-12-15-4-3-9-28-15/h1-12H.
What are the key properties of 2-(5-chloro-1-benzofuran-2-yl)-3-(thiophen-2-ylmethylideneamino)quinazolin-4-one?
2-(5-chloro-1-benzofuran-2-yl)-3-(thiophen-2-ylmethylideneamino)quinazolin-4-one has a molecular weight of 405.87 g/mol, XLogP of 5.41, 3 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-(thiophen-2-ylmethylideneamino)quinazolin-4-one is sourced from PubChem (CID 126300139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).