ethyl 2-amino-5-nitrothiophene-3-carboxylate

C7H8N2O4S — CID 2737608

IUPACethyl 2-amino-5-nitrothiophene-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])sc1N
InChIInChI=1S/C7H8N2O4S/c1-2-13-7(10)4-3-5(9(11)12)14-6(4)8/h3H,2,8H2,1H3
InChIKeyUXDKVBJDZDRIKL-UHFFFAOYSA-N
MW216.22 g/mol
LogP1.42
Rot. Bonds3

About ethyl 2-amino-5-nitrothiophene-3-carboxylate

ethyl 2-amino-5-nitrothiophene-3-carboxylate (PubChem CID 2737608) has the molecular formula C7H8N2O4S and a molecular weight of 216.22 g/mol. Its IUPAC name is ethyl 2-amino-5-nitrothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-nitrothiophene-3-carboxylate
PubChem CID2737608
Molecular FormulaC7H8N2O4S
Molecular Weight216.22 g/mol
Exact Mass216.02
IUPAC Nameethyl 2-amino-5-nitrothiophene-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])sc1N
InChIInChI=1S/C7H8N2O4S/c1-2-13-7(10)4-3-5(9(11)12)14-6(4)8/h3H,2,8H2,1H3
InChIKeyUXDKVBJDZDRIKL-UHFFFAOYSA-N
XLogP1.42
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 51.42
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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Related Compounds

methyl 2-amino-5-nitrothiophene-3-carboxylate
CID 2737610
ethyl 5-nitro-2-(propanoylamino)thiophene-3-carboxylate
CID 7121685
diethyl 5-aminothiophene-2,4-dicarboxylate
CID 4082907
ethyl 2-amino-5-(2-aminoethyl)thiophene-3-carboxylate
CID 84750743
ethyl 2-[(2-methylbenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23940835
ethyl 2-[(4-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23739565
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
dimethyl 5-nitrothiophene-2,3-dicarboxylate
CID 154194749
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23931529
ethyl 2-[(3-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23768331
ethyl 2-nitro-4,9-dioxothieno[2,3-g]quinoline-8-carboxylate
CID 141334316
ethyl 2-amino-5-[2-[4-(hydroxymethyl)phenyl]ethyl]thiophene-3-carboxylate
CID 118053540

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-nitrothiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-nitrothiophene-3-carboxylate (CID 2737608) is ethyl 2-amino-5-nitrothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-nitrothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-nitrothiophene-3-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])sc1N.
What is the InChIKey of ethyl 2-amino-5-nitrothiophene-3-carboxylate?
The InChIKey is UXDKVBJDZDRIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4S/c1-2-13-7(10)4-3-5(9(11)12)14-6(4)8/h3H,2,8H2,1H3.
What are the key properties of ethyl 2-amino-5-nitrothiophene-3-carboxylate?
ethyl 2-amino-5-nitrothiophene-3-carboxylate has a molecular weight of 216.22 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-nitrothiophene-3-carboxylate is sourced from PubChem (CID 2737608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).