[(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] acetate

C7H7N3O4S — CID 6376050

IUPAC[(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] acetate
SMILESCC(=O)O/N=C(/N)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C7H7N3O4S/c1-4(11)14-9-7(8)5-2-6(10(12)13)15-3-5/h2-3H,1H3,(H2,8,9)
InChIKeyWXLPYHMACFODLQ-UHFFFAOYSA-N
MW229.22 g/mol
LogP0.84
Rot. Bonds3

About [(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] acetate

[(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] acetate (PubChem CID 6376050) has the molecular formula C7H7N3O4S and a molecular weight of 229.22 g/mol. Its IUPAC name is [(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] acetate
PubChem CID6376050
Molecular FormulaC7H7N3O4S
Molecular Weight229.22 g/mol
Exact Mass229.02
IUPAC Name[(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] acetate
SMILESCC(=O)O/N=C(/N)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C7H7N3O4S/c1-4(11)14-9-7(8)5-2-6(10(12)13)15-3-5/h2-3H,1H3,(H2,8,9)
InChIKeyWXLPYHMACFODLQ-UHFFFAOYSA-N
XLogP0.84
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.22
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

5-[oxido(oxo)(15N)(15N)azaniumyl]thiophene-3-carboxamide
CID 10535215
[(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] N-(4-nitrophenyl)carbamate
CID 169132534
[(E)-[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate
CID 163225694
[[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate
CID 2740097
carbamoyl 5-nitrothiophene-3-carboxylate
CID 175003959
[[amino-[5-(aminomethyl)thiophen-3-yl]methylidene]amino] acetate;dihydrochloride
CID 174056696
5-nitrothiophene-3-carboxylate
CID 6975462
[[amino-[5-(1-carbamoyloxy-2-methoxyethyl)thiophen-3-yl]methylidene]amino] acetate
CID 174056675
[(Z)-[amino-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thiophen-3-yl]methylidene]amino] acetate
CID 169197786
[1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-(methylamino)-2-oxoethyl]carbamic acid
CID 174056511
[1-[4-(N'-acetyloxycarbamimidoyl)thiophen-2-yl]-2-methoxyethyl]carbamic acid
CID 174056647
[(E)-[amino-(4-methylphenyl)methylidene]amino] acetate
CID 11401281

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] acetate?
The IUPAC name of [(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] acetate (CID 6376050) is [(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] acetate.
What is the SMILES notation for [(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] acetate?
The canonical SMILES for [(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] acetate is CC(=O)O/N=C(/N)c1csc([N+](=O)[O-])c1.
What is the InChIKey of [(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] acetate?
The InChIKey is WXLPYHMACFODLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O4S/c1-4(11)14-9-7(8)5-2-6(10(12)13)15-3-5/h2-3H,1H3,(H2,8,9).
What are the key properties of [(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] acetate?
[(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] acetate has a molecular weight of 229.22 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] acetate is sourced from PubChem (CID 6376050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).