3-methyl-N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide

C13H11N3O3S — CID 6874568

IUPAC3-methyl-N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide
SMILESCc1ccsc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11N3O3S/c1-9-6-7-20-12(9)13(17)15-14-8-10-2-4-11(5-3-10)16(18)19/h2-8H,1H3,(H,15,17)/b14-8+
InChIKeyLUBQPUOHTYPTKP-RIYZIHGNSA-N
MW289.32 g/mol
LogP2.73
Rot. Bonds4

About 3-methyl-N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide

3-methyl-N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide (PubChem CID 6874568) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 3-methyl-N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide
PubChem CID6874568
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name3-methyl-N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide
SMILESCc1ccsc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11N3O3S/c1-9-6-7-20-12(9)13(17)15-14-8-10-2-4-11(5-3-10)16(18)19/h2-8H,1H3,(H,15,17)/b14-8+
InChIKeyLUBQPUOHTYPTKP-RIYZIHGNSA-N
XLogP2.73
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide?
The IUPAC name of 3-methyl-N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide (CID 6874568) is 3-methyl-N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for 3-methyl-N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide is Cc1ccsc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methyl-N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide?
The InChIKey is LUBQPUOHTYPTKP-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-9-6-7-20-12(9)13(17)15-14-8-10-2-4-11(5-3-10)16(18)19/h2-8H,1H3,(H,15,17)/b14-8+.
What are the key properties of 3-methyl-N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide?
3-methyl-N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide has a molecular weight of 289.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 6874568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).