2-methoxy-4-[(Z)-[[3-(4-methylphenyl)thiophene-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate

C20H16N3O5S- — CID 9027572

IUPAC2-methoxy-4-[(Z)-[[3-(4-methylphenyl)thiophene-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate
SMILESCOc1cc(/C=N\NC(=O)c2sccc2-c2ccc(C)cc2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C20H17N3O5S/c1-12-3-5-14(6-4-12)15-7-8-29-19(15)20(25)22-21-11-13-9-16(23(26)27)18(24)17(10-13)28-2/h3-11,24H,1-2H3,(H,22,25)/p-1/b21-11-
InChIKeyADOLXPPQEKBWNB-NHDPSOOVSA-M
MW410.43 g/mol
LogP3.48
Rot. Bonds6

About 2-methoxy-4-[(Z)-[[3-(4-methylphenyl)thiophene-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate

2-methoxy-4-[(Z)-[[3-(4-methylphenyl)thiophene-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate (PubChem CID 9027572) has the molecular formula C20H16N3O5S- and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-methoxy-4-[(Z)-[[3-(4-methylphenyl)thiophene-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate.

Molecular Properties

Compound Name2-methoxy-4-[(Z)-[[3-(4-methylphenyl)thiophene-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate
PubChem CID9027572
Molecular FormulaC20H16N3O5S-
Molecular Weight410.43 g/mol
Exact Mass410.08
IUPAC Name2-methoxy-4-[(Z)-[[3-(4-methylphenyl)thiophene-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate
SMILESCOc1cc(/C=N\NC(=O)c2sccc2-c2ccc(C)cc2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C20H17N3O5S/c1-12-3-5-14(6-4-12)15-7-8-29-19(15)20(25)22-21-11-13-9-16(23(26)27)18(24)17(10-13)28-2/h3-11,24H,1-2H3,(H,22,25)/p-1/b21-11-
InChIKeyADOLXPPQEKBWNB-NHDPSOOVSA-M
XLogP3.48
TPSA116.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiophene-2-carboxamide
CID 9027392
N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 110509146
4-[(Z)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7129870
4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
CID 6894052
4-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 6898631
4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
CID 5064024
4-[(Z)-[[6-(hydroxymethyl)pyridine-3-carbonyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 6938592
4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 8897093
N-[(Z)-(3-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiophene-2-carboxamide
CID 9027506
4-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7930368
4-[[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7030237
4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7338908

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(Z)-[[3-(4-methylphenyl)thiophene-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate?
The IUPAC name of 2-methoxy-4-[(Z)-[[3-(4-methylphenyl)thiophene-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate (CID 9027572) is 2-methoxy-4-[(Z)-[[3-(4-methylphenyl)thiophene-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate.
What is the SMILES notation for 2-methoxy-4-[(Z)-[[3-(4-methylphenyl)thiophene-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate?
The canonical SMILES for 2-methoxy-4-[(Z)-[[3-(4-methylphenyl)thiophene-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate is COc1cc(/C=N\NC(=O)c2sccc2-c2ccc(C)cc2)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 2-methoxy-4-[(Z)-[[3-(4-methylphenyl)thiophene-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate?
The InChIKey is ADOLXPPQEKBWNB-NHDPSOOVSA-M. The full InChI is InChI=1S/C20H17N3O5S/c1-12-3-5-14(6-4-12)15-7-8-29-19(15)20(25)22-21-11-13-9-16(23(26)27)18(24)17(10-13)28-2/h3-11,24H,1-2H3,(H,22,25)/p-1/b21-11-.
What are the key properties of 2-methoxy-4-[(Z)-[[3-(4-methylphenyl)thiophene-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate?
2-methoxy-4-[(Z)-[[3-(4-methylphenyl)thiophene-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate has a molecular weight of 410.43 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(Z)-[[3-(4-methylphenyl)thiophene-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate is sourced from PubChem (CID 9027572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).