N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C26H24N4O4S — CID 1387858

IUPACN-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1cccc(C=NNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)c1OC
InChIInChI=1S/C26H24N4O4S/c1-17-11-13-19(14-12-17)30-25(32)20-8-4-5-9-21(20)28-26(30)35-16-23(31)29-27-15-18-7-6-10-22(33-2)24(18)34-3/h4-15H,16H2,1-3H3,(H,29,31)
InChIKeyYTKBKBSIYDHXIC-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.95
Rot. Bonds8

About N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 1387858) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID1387858
Molecular FormulaC26H24N4O4S
Molecular Weight488.57 g/mol
Exact Mass488.15
IUPAC NameN-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1cccc(C=NNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)c1OC
InChIInChI=1S/C26H24N4O4S/c1-17-11-13-19(14-12-17)30-25(32)20-8-4-5-9-21(20)28-26(30)35-16-23(31)29-27-15-18-7-6-10-22(33-2)24(18)34-3/h4-15H,16H2,1-3H3,(H,29,31)
InChIKeyYTKBKBSIYDHXIC-UHFFFAOYSA-N
XLogP3.95
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1414350
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135703762
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 1414633
N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1391136
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 4508153
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 98144637
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135630204
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135648225
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6129367
N-[(Z)-(2-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6129364
N-[(Z)-(2-fluorophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6129296
2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 6880279

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 1387858) is N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1cccc(C=NNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is YTKBKBSIYDHXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-17-11-13-19(14-12-17)30-25(32)20-8-4-5-9-21(20)28-26(30)35-16-23(31)29-27-15-18-7-6-10-22(33-2)24(18)34-3/h4-15H,16H2,1-3H3,(H,29,31).
What are the key properties of N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 488.57 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1387858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).