[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-thiophen-2-ylacetate

C12H11N3O2S — CID 6341393

IUPAC[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-thiophen-2-ylacetate
SMILESN/C(=N/OC(=O)Cc1cccs1)c1ccncc1
InChIInChI=1S/C12H11N3O2S/c13-12(9-3-5-14-6-4-9)15-17-11(16)8-10-2-1-7-18-10/h1-7H,8H2,(H2,13,15)
InChIKeyAKTQVMCSNQZLPB-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.55
Rot. Bonds4

About [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-thiophen-2-ylacetate

[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-thiophen-2-ylacetate (PubChem CID 6341393) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-thiophen-2-ylacetate
PubChem CID6341393
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-thiophen-2-ylacetate
SMILESN/C(=N/OC(=O)Cc1cccs1)c1ccncc1
InChIInChI=1S/C12H11N3O2S/c13-12(9-3-5-14-6-4-9)15-17-11(16)8-10-2-1-7-18-10/h1-7H,8H2,(H2,13,15)
InChIKeyAKTQVMCSNQZLPB-UHFFFAOYSA-N
XLogP1.55
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 2-thiophen-2-ylacetate
CID 6242299
[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate
CID 6378092
N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]pyridine-4-carboxamide
CID 108542045
N-[(Z)-1-pyridin-4-ylethylideneamino]-2-thiophen-2-ylacetamide
CID 5393099
[[amino(pyridin-4-yl)methylidene]amino] 2-(3-methoxyphenoxy)acetate
CID 2861855
[(Z)-(1-amino-2-thiophen-2-ylethylidene)amino] 2-phenoxyacetate
CID 5348014
N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-2-thiophen-2-ylacetamide
CID 76979565
[(Z)-[amino(phenyl)methylidene]amino] thiophene-2-carboxylate
CID 5332740
ethyl 2-(thionin-2-yl)acetate
CID 174897632
[(E)-[amino(pyridin-4-yl)methylidene]amino] adamantane-1-carboxylate
CID 6151007
[(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-iodobenzoate
CID 5349034
[[amino(pyridin-4-yl)methylidene]amino] 2-(4-chloro-2-methylphenoxy)acetate
CID 2869532

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-thiophen-2-ylacetate?
The IUPAC name of [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-thiophen-2-ylacetate (CID 6341393) is [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-thiophen-2-ylacetate.
What is the SMILES notation for [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-thiophen-2-ylacetate?
The canonical SMILES for [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-thiophen-2-ylacetate is N/C(=N/OC(=O)Cc1cccs1)c1ccncc1.
What is the InChIKey of [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-thiophen-2-ylacetate?
The InChIKey is AKTQVMCSNQZLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c13-12(9-3-5-14-6-4-9)15-17-11(16)8-10-2-1-7-18-10/h1-7H,8H2,(H2,13,15).
What are the key properties of [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-thiophen-2-ylacetate?
[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-thiophen-2-ylacetate has a molecular weight of 261.31 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-thiophen-2-ylacetate is sourced from PubChem (CID 6341393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).