ethyl 3-amino-5-nitrothieno[2,3-b]pyridine-2-carboxylate

C10H9N3O4S — CID 2831728

IUPACethyl 3-amino-5-nitrothieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2ncc([N+](=O)[O-])cc2c1N
InChIInChI=1S/C10H9N3O4S/c1-2-17-10(14)8-7(11)6-3-5(13(15)16)4-12-9(6)18-8/h3-4H,2,11H2,1H3
InChIKeyBFKHPDPSYGZJLE-UHFFFAOYSA-N
MW267.27 g/mol
LogP1.96
Rot. Bonds3

About ethyl 3-amino-5-nitrothieno[2,3-b]pyridine-2-carboxylate

ethyl 3-amino-5-nitrothieno[2,3-b]pyridine-2-carboxylate (PubChem CID 2831728) has the molecular formula C10H9N3O4S and a molecular weight of 267.27 g/mol. Its IUPAC name is ethyl 3-amino-5-nitrothieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-nitrothieno[2,3-b]pyridine-2-carboxylate
PubChem CID2831728
Molecular FormulaC10H9N3O4S
Molecular Weight267.27 g/mol
Exact Mass267.03
IUPAC Nameethyl 3-amino-5-nitrothieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2ncc([N+](=O)[O-])cc2c1N
InChIInChI=1S/C10H9N3O4S/c1-2-17-10(14)8-7(11)6-3-5(13(15)16)4-12-9(6)18-8/h3-4H,2,11H2,1H3
InChIKeyBFKHPDPSYGZJLE-UHFFFAOYSA-N
XLogP1.96
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-nitrothieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-nitrothieno[2,3-b]pyridine-2-carboxylate (CID 2831728) is ethyl 3-amino-5-nitrothieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-nitrothieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-nitrothieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2ncc([N+](=O)[O-])cc2c1N.
What is the InChIKey of ethyl 3-amino-5-nitrothieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is BFKHPDPSYGZJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4S/c1-2-17-10(14)8-7(11)6-3-5(13(15)16)4-12-9(6)18-8/h3-4H,2,11H2,1H3.
What are the key properties of ethyl 3-amino-5-nitrothieno[2,3-b]pyridine-2-carboxylate?
ethyl 3-amino-5-nitrothieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 267.27 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-nitrothieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 2831728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).