2-[(2-methylphenoxy)methyl]-3-[(E)-thiophen-2-ylmethylideneamino]quinazolin-4-one

C21H17N3O2S — CID 6901031

IUPAC2-[(2-methylphenoxy)methyl]-3-[(E)-thiophen-2-ylmethylideneamino]quinazolin-4-one
SMILESCc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1cccs1
InChIInChI=1S/C21H17N3O2S/c1-15-7-2-5-11-19(15)26-14-20-23-18-10-4-3-9-17(18)21(25)24(20)22-13-16-8-6-12-27-16/h2-13H,14H2,1H3/b22-13+
InChIKeyHWZOUFYRESOUKE-LPYMAVHISA-N
MW375.45 g/mol
LogP4.23
Rot. Bonds5

About 2-[(2-methylphenoxy)methyl]-3-[(E)-thiophen-2-ylmethylideneamino]quinazolin-4-one

2-[(2-methylphenoxy)methyl]-3-[(E)-thiophen-2-ylmethylideneamino]quinazolin-4-one (PubChem CID 6901031) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[(2-methylphenoxy)methyl]-3-[(E)-thiophen-2-ylmethylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-methylphenoxy)methyl]-3-[(E)-thiophen-2-ylmethylideneamino]quinazolin-4-one
PubChem CID6901031
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name2-[(2-methylphenoxy)methyl]-3-[(E)-thiophen-2-ylmethylideneamino]quinazolin-4-one
SMILESCc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1cccs1
InChIInChI=1S/C21H17N3O2S/c1-15-7-2-5-11-19(15)26-14-20-23-18-10-4-3-9-17(18)21(25)24(20)22-13-16-8-6-12-27-16/h2-13H,14H2,1H3/b22-13+
InChIKeyHWZOUFYRESOUKE-LPYMAVHISA-N
XLogP4.23
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.23
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-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
CID 135549874
3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
CID 6863529
3-[(E)-1H-indol-3-ylmethylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
CID 135517049
3-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
CID 1388574
3-[(E)-furan-2-ylmethylideneamino]-2-(naphthalen-1-yloxymethyl)quinazolin-4-one
CID 44822286
3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one
CID 136877458
3-[(2-hydroxy-3-methylphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 936802
2-[4-[(Z)-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid
CID 27046549
3-[(E)-benzylideneamino]-2-(bromomethyl)quinazolin-4-one
CID 25197636
2-(phenoxymethyl)-3-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]quinazolin-4-one
CID 1385382
6-bromo-2-ethyl-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one
CID 126292473
2-(5-chloro-1-benzofuran-2-yl)-3-(thiophen-2-ylmethylideneamino)quinazolin-4-one
CID 126300139

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenoxy)methyl]-3-[(E)-thiophen-2-ylmethylideneamino]quinazolin-4-one?
The IUPAC name of 2-[(2-methylphenoxy)methyl]-3-[(E)-thiophen-2-ylmethylideneamino]quinazolin-4-one (CID 6901031) is 2-[(2-methylphenoxy)methyl]-3-[(E)-thiophen-2-ylmethylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-[(2-methylphenoxy)methyl]-3-[(E)-thiophen-2-ylmethylideneamino]quinazolin-4-one?
The canonical SMILES for 2-[(2-methylphenoxy)methyl]-3-[(E)-thiophen-2-ylmethylideneamino]quinazolin-4-one is Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1cccs1.
What is the InChIKey of 2-[(2-methylphenoxy)methyl]-3-[(E)-thiophen-2-ylmethylideneamino]quinazolin-4-one?
The InChIKey is HWZOUFYRESOUKE-LPYMAVHISA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-15-7-2-5-11-19(15)26-14-20-23-18-10-4-3-9-17(18)21(25)24(20)22-13-16-8-6-12-27-16/h2-13H,14H2,1H3/b22-13+.
What are the key properties of 2-[(2-methylphenoxy)methyl]-3-[(E)-thiophen-2-ylmethylideneamino]quinazolin-4-one?
2-[(2-methylphenoxy)methyl]-3-[(E)-thiophen-2-ylmethylideneamino]quinazolin-4-one has a molecular weight of 375.45 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenoxy)methyl]-3-[(E)-thiophen-2-ylmethylideneamino]quinazolin-4-one is sourced from PubChem (CID 6901031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).