N-[4-(amino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3,4-dimethoxyphenyl)acetamide

C16H18N2O5S — CID 126419111

IUPACN-[4-(amino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N=C2C=CC(=S(N)(=O)O)C=C2)cc1OC
InChIInChI=1S/C16H18N2O5S/c1-22-14-8-3-11(9-15(14)23-2)10-16(19)18-12-4-6-13(7-5-12)24(17,20)21/h3-9H,10H2,1-2H3,(H3,17,20,21)
InChIKeyMJQVQUKVWBHCNB-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.14
Rot. Bonds4

About N-[4-(amino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3,4-dimethoxyphenyl)acetamide

N-[4-(amino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 126419111) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is N-[4-(amino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[4-(amino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID126419111
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC NameN-[4-(amino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N=C2C=CC(=S(N)(=O)O)C=C2)cc1OC
InChIInChI=1S/C16H18N2O5S/c1-22-14-8-3-11(9-15(14)23-2)10-16(19)18-12-4-6-13(7-5-12)24(17,20)21/h3-9H,10H2,1-2H3,(H3,17,20,21)
InChIKeyMJQVQUKVWBHCNB-UHFFFAOYSA-N
XLogP1.14
TPSA111.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 39433553
2-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethylidene]acetamide
CID 89486960
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
N'-acetyl-2-(3,4-dimethoxyphenyl)acetohydrazide
CID 799227
1-(3,4-dimethoxyphenyl)-4-hydroxybutane-2,3-dione
CID 69126114
methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate
CID 15852024
2-(3,4-dimethoxyphenyl)-N-(3-ethyl-4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)acetamide
CID 137259423
2-(3,4-dimethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 137122723
[1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]urea
CID 2732243
2-(3,4-dimethoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 82725203
2-methoxy-4-(2-oxopropyl)benzenesulfonamide
CID 163498161
N-[2-[(2-chloroacetyl)amino]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 108575225

Frequently Asked Questions

What is the IUPAC name of N-[4-(amino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[4-(amino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3,4-dimethoxyphenyl)acetamide (CID 126419111) is N-[4-(amino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[4-(amino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[4-(amino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)N=C2C=CC(=S(N)(=O)O)C=C2)cc1OC.
What is the InChIKey of N-[4-(amino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is MJQVQUKVWBHCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-22-14-8-3-11(9-15(14)23-2)10-16(19)18-12-4-6-13(7-5-12)24(17,20)21/h3-9H,10H2,1-2H3,(H3,17,20,21).
What are the key properties of N-[4-(amino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3,4-dimethoxyphenyl)acetamide?
N-[4-(amino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 350.40 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(amino-hydroxy-oxo-λ6-sulfanylidene)cyclohexa-2,5-dien-1-ylidene]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 126419111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).