ethyl 6-amino-5-nitro-1-benzothiophene-2-carboxylate

C11H10N2O4S — CID 171374336

IUPACethyl 6-amino-5-nitro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc([N+](=O)[O-])c(N)cc2s1
InChIInChI=1S/C11H10N2O4S/c1-2-17-11(14)10-4-6-3-8(13(15)16)7(12)5-9(6)18-10/h3-5H,2,12H2,1H3
InChIKeyYEWXQYFQLYIXLA-UHFFFAOYSA-N
MW266.28 g/mol
LogP2.57
Rot. Bonds3

About ethyl 6-amino-5-nitro-1-benzothiophene-2-carboxylate

ethyl 6-amino-5-nitro-1-benzothiophene-2-carboxylate (PubChem CID 171374336) has the molecular formula C11H10N2O4S and a molecular weight of 266.28 g/mol. Its IUPAC name is ethyl 6-amino-5-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-nitro-1-benzothiophene-2-carboxylate
PubChem CID171374336
Molecular FormulaC11H10N2O4S
Molecular Weight266.28 g/mol
Exact Mass266.04
IUPAC Nameethyl 6-amino-5-nitro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc([N+](=O)[O-])c(N)cc2s1
InChIInChI=1S/C11H10N2O4S/c1-2-17-11(14)10-4-6-3-8(13(15)16)7(12)5-9(6)18-10/h3-5H,2,12H2,1H3
InChIKeyYEWXQYFQLYIXLA-UHFFFAOYSA-N
XLogP2.57
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 ethyl 6-amino-5-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 6-amino-5-nitro-1-benzothiophene-2-carboxylate (CID 171374336) is ethyl 6-amino-5-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 6-amino-5-nitro-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc([N+](=O)[O-])c(N)cc2s1.
What is the InChIKey of ethyl 6-amino-5-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is YEWXQYFQLYIXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S/c1-2-17-11(14)10-4-6-3-8(13(15)16)7(12)5-9(6)18-10/h3-5H,2,12H2,1H3.
What are the key properties of ethyl 6-amino-5-nitro-1-benzothiophene-2-carboxylate?
ethyl 6-amino-5-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 266.28 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 171374336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).