N'-(4,5-dimethoxy-2-nitrobenzylidene)-2-thiophenecarbohydrazide

C14H13N3O5S — CID 6871365

IUPACN-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]thiophene-2-carboxamide
SMILESCOC1=C(C=C(C(=C1)/C=N/NC(=O)C2=CC=CS2)[N+](=O)[O-])OC
InChIInChI=1S/C14H13N3O5S/c1-21-11-6-9(10(17(19)20)7-12(11)22-2)8-15-16-14(18)13-4-3-5-23-13/h3-8H,1-2H3,(H,16,18)/b15-8+
InChIKeyGCPYSCIPCOOBFT-OVCLIPMQSA-N
MW335.34 g/mol
LogP2.60
Rot. Bonds5

About N'-(4,5-dimethoxy-2-nitrobenzylidene)-2-thiophenecarbohydrazide

N'-(4,5-dimethoxy-2-nitrobenzylidene)-2-thiophenecarbohydrazide (PubChem CID 6871365) has the molecular formula C14H13N3O5S and a molecular weight of 335.34 g/mol. Its IUPAC name is N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN'-(4,5-dimethoxy-2-nitrobenzylidene)-2-thiophenecarbohydrazide
PubChem CID6871365
Molecular FormulaC14H13N3O5S
Molecular Weight335.34 g/mol
Exact Mass335.06
IUPAC NameN-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]thiophene-2-carboxamide
SMILESCOC1=C(C=C(C(=C1)/C=N/NC(=O)C2=CC=CS2)[N+](=O)[O-])OC
InChIInChI=1S/C14H13N3O5S/c1-21-11-6-9(10(17(19)20)7-12(11)22-2)8-15-16-14(18)13-4-3-5-23-13/h3-8H,1-2H3,(H,16,18)/b15-8+
InChIKeyGCPYSCIPCOOBFT-OVCLIPMQSA-N
XLogP2.60
TPSA134.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity456

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.60
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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Frequently Asked Questions

What is the IUPAC name of N'-(4,5-dimethoxy-2-nitrobenzylidene)-2-thiophenecarbohydrazide?
The IUPAC name of N'-(4,5-dimethoxy-2-nitrobenzylidene)-2-thiophenecarbohydrazide (CID 6871365) is N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N'-(4,5-dimethoxy-2-nitrobenzylidene)-2-thiophenecarbohydrazide?
The canonical SMILES for N'-(4,5-dimethoxy-2-nitrobenzylidene)-2-thiophenecarbohydrazide is COC1=C(C=C(C(=C1)/C=N/NC(=O)C2=CC=CS2)[N+](=O)[O-])OC.
What is the InChIKey of N'-(4,5-dimethoxy-2-nitrobenzylidene)-2-thiophenecarbohydrazide?
The InChIKey is GCPYSCIPCOOBFT-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H13N3O5S/c1-21-11-6-9(10(17(19)20)7-12(11)22-2)8-15-16-14(18)13-4-3-5-23-13/h3-8H,1-2H3,(H,16,18)/b15-8+.
What are the key properties of N'-(4,5-dimethoxy-2-nitrobenzylidene)-2-thiophenecarbohydrazide?
N'-(4,5-dimethoxy-2-nitrobenzylidene)-2-thiophenecarbohydrazide has a molecular weight of 335.34 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4,5-dimethoxy-2-nitrobenzylidene)-2-thiophenecarbohydrazide is sourced from PubChem (CID 6871365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).