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

C13H11N3O4S — CID 135688361

IUPACN-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2cccs2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O4S/c1-8-5-9(12(17)10(6-8)16(19)20)7-14-15-13(18)11-3-2-4-21-11/h2-7,17H,1H3,(H,15,18)/b14-7+
InChIKeyQPCPRIUTPZCIEE-VGOFMYFVSA-N
MW305.32 g/mol
LogP2.43
Rot. Bonds4

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

N-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide (PubChem CID 135688361) has the molecular formula C13H11N3O4S and a molecular weight of 305.32 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide
PubChem CID135688361
Molecular FormulaC13H11N3O4S
Molecular Weight305.32 g/mol
Exact Mass305.05
IUPAC NameN-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2cccs2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O4S/c1-8-5-9(12(17)10(6-8)16(19)20)7-14-15-13(18)11-3-2-4-21-11/h2-7,17H,1H3,(H,15,18)/b14-7+
InChIKeyQPCPRIUTPZCIEE-VGOFMYFVSA-N
XLogP2.43
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide
CID 135619471
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]thiophene-2-carboxamide
CID 135643043
N-[(4-bromo-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide
CID 1364490
N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide
CID 5342520
N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide
CID 6869209
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 171985513
N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide
CID 5428249
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135604353
N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 135647508
3-methyl-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 4136814
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 728473
N-[(E)-(2,4-dibromo-5-hydroxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 50929991

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide (CID 135688361) is N-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide is Cc1cc(/C=N/NC(=O)c2cccs2)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide?
The InChIKey is QPCPRIUTPZCIEE-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H11N3O4S/c1-8-5-9(12(17)10(6-8)16(19)20)7-14-15-13(18)11-3-2-4-21-11/h2-7,17H,1H3,(H,15,18)/b14-7+.
What are the key properties of N-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide?
N-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide has a molecular weight of 305.32 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 135688361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).