3-amino-4-methoxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

C13H12N4O4S — CID 44568603

IUPAC3-amino-4-methoxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESCOc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1N
InChIInChI=1S/C13H12N4O4S/c1-21-11-4-2-8(6-10(11)14)13(18)16-15-7-9-3-5-12(22-9)17(19)20/h2-7H,14H2,1H3,(H,16,18)/b15-7+
InChIKeyFLNCLGVQRZMRKP-VIZOYTHASA-N
MW320.33 g/mol
LogP2.01
Rot. Bonds5

About 3-amino-4-methoxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

3-amino-4-methoxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (PubChem CID 44568603) has the molecular formula C13H12N4O4S and a molecular weight of 320.33 g/mol. Its IUPAC name is 3-amino-4-methoxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-amino-4-methoxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
PubChem CID44568603
Molecular FormulaC13H12N4O4S
Molecular Weight320.33 g/mol
Exact Mass320.06
IUPAC Name3-amino-4-methoxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESCOc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1N
InChIInChI=1S/C13H12N4O4S/c1-21-11-4-2-8(6-10(11)14)13(18)16-15-7-9-3-5-12(22-9)17(19)20/h2-7H,14H2,1H3,(H,16,18)/b15-7+
InChIKeyFLNCLGVQRZMRKP-VIZOYTHASA-N
XLogP2.01
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

3,4,5-trimethoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 3317140
4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 3663595
4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5393549
4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5406594
4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6246125
4-hydroxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 789061
2-(3,4-dimethoxyphenyl)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5390870
4-(dimethylamino)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44593523
3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6026824
4-[(4-fluorobenzoyl)amino]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 86809549
3-[(3-nitrobenzoyl)amino]-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 171136003
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 172934649

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The IUPAC name of 3-amino-4-methoxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (CID 44568603) is 3-amino-4-methoxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-amino-4-methoxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The canonical SMILES for 3-amino-4-methoxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is COc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1N.
What is the InChIKey of 3-amino-4-methoxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The InChIKey is FLNCLGVQRZMRKP-VIZOYTHASA-N. The full InChI is InChI=1S/C13H12N4O4S/c1-21-11-4-2-8(6-10(11)14)13(18)16-15-7-9-3-5-12(22-9)17(19)20/h2-7H,14H2,1H3,(H,16,18)/b15-7+.
What are the key properties of 3-amino-4-methoxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
3-amino-4-methoxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide has a molecular weight of 320.33 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 44568603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).