[2,6-dimethoxy-4-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenyl] acetate

C28H26N4O6S — CID 6865829

IUPAC[2,6-dimethoxy-4-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenyl] acetate
SMILESCOc1cc(/C=N/NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)cc(OC)c1OC(C)=O
InChIInChI=1S/C28H26N4O6S/c1-17-9-5-8-12-22(17)32-27(35)20-10-6-7-11-21(20)30-28(32)39-16-25(34)31-29-15-19-13-23(36-3)26(38-18(2)33)24(14-19)37-4/h5-15H,16H2,1-4H3,(H,31,34)/b29-15+
InChIKeyVSKIWWNQBIOKTI-WKULSOCRSA-N
MW546.61 g/mol
LogP3.88
Rot. Bonds9

About [2,6-dimethoxy-4-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenyl] acetate

[2,6-dimethoxy-4-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenyl] acetate (PubChem CID 6865829) has the molecular formula C28H26N4O6S and a molecular weight of 546.61 g/mol. Its IUPAC name is [2,6-dimethoxy-4-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2,6-dimethoxy-4-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenyl] acetate
PubChem CID6865829
Molecular FormulaC28H26N4O6S
Molecular Weight546.61 g/mol
Exact Mass546.16
IUPAC Name[2,6-dimethoxy-4-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenyl] acetate
SMILESCOc1cc(/C=N/NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)cc(OC)c1OC(C)=O
InChIInChI=1S/C28H26N4O6S/c1-17-9-5-8-12-22(17)32-27(35)20-10-6-7-11-21(20)30-28(32)39-16-25(34)31-29-15-19-13-23(36-3)26(38-18(2)33)24(14-19)37-4/h5-15H,16H2,1-4H3,(H,31,34)/b29-15+
InChIKeyVSKIWWNQBIOKTI-WKULSOCRSA-N
XLogP3.88
TPSA121.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.61
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-[[[2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 4508155
N-[(E)-(4-methylphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6879259
[2-methoxy-4-[(E)-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenyl] acetate
CID 6886268
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135648225
N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6879132
N-[(E)-(2-ethoxyphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6878531
N-[(5-bromothiophen-2-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4507795
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 135641705
N-[(E)-furan-2-ylmethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6878975
N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1417921
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136736882
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136846300

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenyl] acetate?
The IUPAC name of [2,6-dimethoxy-4-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenyl] acetate (CID 6865829) is [2,6-dimethoxy-4-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2,6-dimethoxy-4-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenyl] acetate?
The canonical SMILES for [2,6-dimethoxy-4-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenyl] acetate is COc1cc(/C=N/NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)cc(OC)c1OC(C)=O.
What is the InChIKey of [2,6-dimethoxy-4-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenyl] acetate?
The InChIKey is VSKIWWNQBIOKTI-WKULSOCRSA-N. The full InChI is InChI=1S/C28H26N4O6S/c1-17-9-5-8-12-22(17)32-27(35)20-10-6-7-11-21(20)30-28(32)39-16-25(34)31-29-15-19-13-23(36-3)26(38-18(2)33)24(14-19)37-4/h5-15H,16H2,1-4H3,(H,31,34)/b29-15+.
What are the key properties of [2,6-dimethoxy-4-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenyl] acetate?
[2,6-dimethoxy-4-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenyl] acetate has a molecular weight of 546.61 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenyl] acetate is sourced from PubChem (CID 6865829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).