N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C26H24N4O4S — CID 1391309

IUPACN-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCOc1cc(C=NNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)ccc1O
InChIInChI=1S/C26H24N4O4S/c1-3-34-23-14-18(10-13-22(23)31)15-27-29-24(32)16-35-26-28-21-7-5-4-6-20(21)25(33)30(26)19-11-8-17(2)9-12-19/h4-15,31H,3,16H2,1-2H3,(H,29,32)
InChIKeyFWIYWXRUQOSSJM-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.04
Rot. Bonds8

About N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 1391309) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID1391309
Molecular FormulaC26H24N4O4S
Molecular Weight488.57 g/mol
Exact Mass488.15
IUPAC NameN-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCOc1cc(C=NNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)ccc1O
InChIInChI=1S/C26H24N4O4S/c1-3-34-23-14-18(10-13-22(23)31)15-27-29-24(32)16-35-26-28-21-7-5-4-6-20(21)25(33)30(26)19-11-8-17(2)9-12-19/h4-15,31H,3,16H2,1-2H3,(H,29,32)
InChIKeyFWIYWXRUQOSSJM-UHFFFAOYSA-N
XLogP4.04
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methylphenyl)methylideneamino]acetamide
CID 5172115
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135648225
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136736882
N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1391136
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6079222
N-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5019256
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 6133761
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 39818274
N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6865416
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135841658
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 5172120
[2-methoxy-4-[(E)-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenyl] acetate
CID 6886268

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 1391309) is N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CCOc1cc(C=NNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)ccc1O.
What is the InChIKey of N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is FWIYWXRUQOSSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-3-34-23-14-18(10-13-22(23)31)15-27-29-24(32)16-35-26-28-21-7-5-4-6-20(21)25(33)30(26)19-11-8-17(2)9-12-19/h4-15,31H,3,16H2,1-2H3,(H,29,32).
What are the key properties of N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 488.57 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1391309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).