[2,6-dimethoxy-4-[[(2-thiophen-2-ylquinoline-4-carbonyl)hydrazinylidene]methyl]phenyl] acetate

C25H21N3O5S — CID 4209915

IUPAC[2,6-dimethoxy-4-[[(2-thiophen-2-ylquinoline-4-carbonyl)hydrazinylidene]methyl]phenyl] acetate
SMILESCOc1cc(C=NNC(=O)c2cc(-c3cccs3)nc3ccccc23)cc(OC)c1OC(C)=O
InChIInChI=1S/C25H21N3O5S/c1-15(29)33-24-21(31-2)11-16(12-22(24)32-3)14-26-28-25(30)18-13-20(23-9-6-10-34-23)27-19-8-5-4-7-17(18)19/h4-14H,1-3H3,(H,28,30)
InChIKeyLNUVPEQOHHRBKQ-UHFFFAOYSA-N
MW475.53 g/mol
LogP4.67
Rot. Bonds7

About [2,6-dimethoxy-4-[[(2-thiophen-2-ylquinoline-4-carbonyl)hydrazinylidene]methyl]phenyl] acetate

[2,6-dimethoxy-4-[[(2-thiophen-2-ylquinoline-4-carbonyl)hydrazinylidene]methyl]phenyl] acetate (PubChem CID 4209915) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is [2,6-dimethoxy-4-[[(2-thiophen-2-ylquinoline-4-carbonyl)hydrazinylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2,6-dimethoxy-4-[[(2-thiophen-2-ylquinoline-4-carbonyl)hydrazinylidene]methyl]phenyl] acetate
PubChem CID4209915
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Name[2,6-dimethoxy-4-[[(2-thiophen-2-ylquinoline-4-carbonyl)hydrazinylidene]methyl]phenyl] acetate
SMILESCOc1cc(C=NNC(=O)c2cc(-c3cccs3)nc3ccccc23)cc(OC)c1OC(C)=O
InChIInChI=1S/C25H21N3O5S/c1-15(29)33-24-21(31-2)11-16(12-22(24)32-3)14-26-28-25(30)18-13-20(23-9-6-10-34-23)27-19-8-5-4-7-17(18)19/h4-14H,1-3H3,(H,28,30)
InChIKeyLNUVPEQOHHRBKQ-UHFFFAOYSA-N
XLogP4.67
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 54.67
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[(4-tert-butylphenyl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide
CID 2348445
2-thiophen-2-yl-N-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]quinoline-4-carboxamide
CID 3309651
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 1125272
2-(4-fluorophenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 42991492
[2,6-dimethoxy-4-[[[2-(thiophene-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate
CID 6737056
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide
CID 6873662
N-(furan-2-ylmethylideneamino)-2-thiophen-2-ylquinoline-4-carboxamide
CID 3469190
N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046719
N-[(E)-(4-acetamidophenyl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 42991259
2-(4-fluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 3482852
N-[(E)-1H-indol-3-ylmethylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide
CID 135501387
methyl 4,5-dimethoxy-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate
CID 1261711

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-[[(2-thiophen-2-ylquinoline-4-carbonyl)hydrazinylidene]methyl]phenyl] acetate?
The IUPAC name of [2,6-dimethoxy-4-[[(2-thiophen-2-ylquinoline-4-carbonyl)hydrazinylidene]methyl]phenyl] acetate (CID 4209915) is [2,6-dimethoxy-4-[[(2-thiophen-2-ylquinoline-4-carbonyl)hydrazinylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2,6-dimethoxy-4-[[(2-thiophen-2-ylquinoline-4-carbonyl)hydrazinylidene]methyl]phenyl] acetate?
The canonical SMILES for [2,6-dimethoxy-4-[[(2-thiophen-2-ylquinoline-4-carbonyl)hydrazinylidene]methyl]phenyl] acetate is COc1cc(C=NNC(=O)c2cc(-c3cccs3)nc3ccccc23)cc(OC)c1OC(C)=O.
What is the InChIKey of [2,6-dimethoxy-4-[[(2-thiophen-2-ylquinoline-4-carbonyl)hydrazinylidene]methyl]phenyl] acetate?
The InChIKey is LNUVPEQOHHRBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-15(29)33-24-21(31-2)11-16(12-22(24)32-3)14-26-28-25(30)18-13-20(23-9-6-10-34-23)27-19-8-5-4-7-17(18)19/h4-14H,1-3H3,(H,28,30).
What are the key properties of [2,6-dimethoxy-4-[[(2-thiophen-2-ylquinoline-4-carbonyl)hydrazinylidene]methyl]phenyl] acetate?
[2,6-dimethoxy-4-[[(2-thiophen-2-ylquinoline-4-carbonyl)hydrazinylidene]methyl]phenyl] acetate has a molecular weight of 475.53 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-[[(2-thiophen-2-ylquinoline-4-carbonyl)hydrazinylidene]methyl]phenyl] acetate is sourced from PubChem (CID 4209915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).