ethyl 3-amino-5-(3-nitrophenyl)thiophene-2-carboxylate

C13H12N2O4S — CID 2393510

IUPACethyl 3-amino-5-(3-nitrophenyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2cccc([N+](=O)[O-])c2)cc1N
InChIInChI=1S/C13H12N2O4S/c1-2-19-13(16)12-10(14)7-11(20-12)8-4-3-5-9(6-8)15(17)18/h3-7H,2,14H2,1H3
InChIKeyLLXALUHICJMTIE-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.08
Rot. Bonds4

About ethyl 3-amino-5-(3-nitrophenyl)thiophene-2-carboxylate

ethyl 3-amino-5-(3-nitrophenyl)thiophene-2-carboxylate (PubChem CID 2393510) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is ethyl 3-amino-5-(3-nitrophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-(3-nitrophenyl)thiophene-2-carboxylate
PubChem CID2393510
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Nameethyl 3-amino-5-(3-nitrophenyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2cccc([N+](=O)[O-])c2)cc1N
InChIInChI=1S/C13H12N2O4S/c1-2-19-13(16)12-10(14)7-11(20-12)8-4-3-5-9(6-8)15(17)18/h3-7H,2,14H2,1H3
InChIKeyLLXALUHICJMTIE-UHFFFAOYSA-N
XLogP3.08
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 3-amino-5-(3-nitrophenyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-(3-nitrophenyl)thiophene-2-carboxylate (CID 2393510) is ethyl 3-amino-5-(3-nitrophenyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-(3-nitrophenyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-(3-nitrophenyl)thiophene-2-carboxylate is CCOC(=O)c1sc(-c2cccc([N+](=O)[O-])c2)cc1N.
What is the InChIKey of ethyl 3-amino-5-(3-nitrophenyl)thiophene-2-carboxylate?
The InChIKey is LLXALUHICJMTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-2-19-13(16)12-10(14)7-11(20-12)8-4-3-5-9(6-8)15(17)18/h3-7H,2,14H2,1H3.
What are the key properties of ethyl 3-amino-5-(3-nitrophenyl)thiophene-2-carboxylate?
ethyl 3-amino-5-(3-nitrophenyl)thiophene-2-carboxylate has a molecular weight of 292.32 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-(3-nitrophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 2393510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).