7-ethyl-2-nitrothieno[2,3-g]quinoline-4,9-dione

C13H8N2O4S — CID 141334323

IUPAC7-ethyl-2-nitrothieno[2,3-g]quinoline-4,9-dione
SMILESCCc1cnc2c(c1)C(=O)c1sc([N+](=O)[O-])cc1C2=O
InChIInChI=1S/C13H8N2O4S/c1-2-6-3-7-10(14-5-6)11(16)8-4-9(15(18)19)20-13(8)12(7)17/h3-5H,2H2,1H3
InChIKeyQHORDUDGGPSMMJ-UHFFFAOYSA-N
MW288.28 g/mol
LogP2.39
Rot. Bonds2

About 7-ethyl-2-nitrothieno[2,3-g]quinoline-4,9-dione

7-ethyl-2-nitrothieno[2,3-g]quinoline-4,9-dione (PubChem CID 141334323) has the molecular formula C13H8N2O4S and a molecular weight of 288.28 g/mol. Its IUPAC name is 7-ethyl-2-nitrothieno[2,3-g]quinoline-4,9-dione.

Molecular Properties

Compound Name7-ethyl-2-nitrothieno[2,3-g]quinoline-4,9-dione
PubChem CID141334323
Molecular FormulaC13H8N2O4S
Molecular Weight288.28 g/mol
Exact Mass288.02
IUPAC Name7-ethyl-2-nitrothieno[2,3-g]quinoline-4,9-dione
SMILESCCc1cnc2c(c1)C(=O)c1sc([N+](=O)[O-])cc1C2=O
InChIInChI=1S/C13H8N2O4S/c1-2-6-3-7-10(14-5-6)11(16)8-4-9(15(18)19)20-13(8)12(7)17/h3-5H,2H2,1H3
InChIKeyQHORDUDGGPSMMJ-UHFFFAOYSA-N
XLogP2.39
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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 7-ethyl-2-nitrothieno[2,3-g]quinoline-4,9-dione?
The IUPAC name of 7-ethyl-2-nitrothieno[2,3-g]quinoline-4,9-dione (CID 141334323) is 7-ethyl-2-nitrothieno[2,3-g]quinoline-4,9-dione.
What is the SMILES notation for 7-ethyl-2-nitrothieno[2,3-g]quinoline-4,9-dione?
The canonical SMILES for 7-ethyl-2-nitrothieno[2,3-g]quinoline-4,9-dione is CCc1cnc2c(c1)C(=O)c1sc([N+](=O)[O-])cc1C2=O.
What is the InChIKey of 7-ethyl-2-nitrothieno[2,3-g]quinoline-4,9-dione?
The InChIKey is QHORDUDGGPSMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O4S/c1-2-6-3-7-10(14-5-6)11(16)8-4-9(15(18)19)20-13(8)12(7)17/h3-5H,2H2,1H3.
What are the key properties of 7-ethyl-2-nitrothieno[2,3-g]quinoline-4,9-dione?
7-ethyl-2-nitrothieno[2,3-g]quinoline-4,9-dione has a molecular weight of 288.28 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-nitrothieno[2,3-g]quinoline-4,9-dione is sourced from PubChem (CID 141334323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).