N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]thiophene-2-carboxamide

C14H13N3O5S — CID 135643043

IUPACN-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]thiophene-2-carboxamide
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cccs2)c1O
InChIInChI=1S/C14H13N3O5S/c1-2-22-11-7-10(17(20)21)6-9(13(11)18)8-15-16-14(19)12-4-3-5-23-12/h3-8,18H,2H2,1H3,(H,16,19)/b15-8+
InChIKeyGOAMVQUGWACEDD-OVCLIPMQSA-N
MW335.34 g/mol
LogP2.52
Rot. Bonds6

About N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]thiophene-2-carboxamide

N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]thiophene-2-carboxamide (PubChem CID 135643043) has the molecular formula C14H13N3O5S and a molecular weight of 335.34 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]thiophene-2-carboxamide
PubChem CID135643043
Molecular FormulaC14H13N3O5S
Molecular Weight335.34 g/mol
Exact Mass335.06
IUPAC NameN-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]thiophene-2-carboxamide
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cccs2)c1O
InChIInChI=1S/C14H13N3O5S/c1-2-22-11-7-10(17(20)21)6-9(13(11)18)8-15-16-14(19)12-4-3-5-23-12/h3-8,18H,2H2,1H3,(H,16,19)/b15-8+
InChIKeyGOAMVQUGWACEDD-OVCLIPMQSA-N
XLogP2.52
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 135684835
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 135643368
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137138898
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 135578890
(2S)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 135562392
N-[2-[(2E)-2-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]pyridine-4-carboxamide
CID 135613895
N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3099708
N-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide
CID 135688361
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135590230
2-ethoxy-6-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenolate
CID 135554747
5,7-dibromo-N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 135563379
2-(2,5-dimethylphenoxy)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 3854518

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]thiophene-2-carboxamide (CID 135643043) is N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]thiophene-2-carboxamide is CCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cccs2)c1O.
What is the InChIKey of N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]thiophene-2-carboxamide?
The InChIKey is GOAMVQUGWACEDD-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H13N3O5S/c1-2-22-11-7-10(17(20)21)6-9(13(11)18)8-15-16-14(19)12-4-3-5-23-12/h3-8,18H,2H2,1H3,(H,16,19)/b15-8+.
What are the key properties of N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]thiophene-2-carboxamide?
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]thiophene-2-carboxamide has a molecular weight of 335.34 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 135643043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).