ethane;5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione

C11H17NO2S — CID 142135592

IUPACethane;5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
SMILESCC.CCN1C(=O)C=C2SCCC2C1=O
InChIInChI=1S/C9H11NO2S.C2H6/c1-2-10-8(11)5-7-6(9(10)12)3-4-13-7;1-2/h5-6H,2-4H2,1H3;1-2H3
InChIKeyBQQFWWZTYPVBCB-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.04
Rot. Bonds1

About ethane;5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione

ethane;5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione (PubChem CID 142135592) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is ethane;5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione.

Molecular Properties

Compound Nameethane;5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
PubChem CID142135592
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Nameethane;5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
SMILESCC.CCN1C(=O)C=C2SCCC2C1=O
InChIInChI=1S/C9H11NO2S.C2H6/c1-2-10-8(11)5-7-6(9(10)12)3-4-13-7;1-2/h5-6H,2-4H2,1H3;1-2H3
InChIKeyBQQFWWZTYPVBCB-UHFFFAOYSA-N
XLogP2.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione?
The IUPAC name of ethane;5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione (CID 142135592) is ethane;5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione.
What is the SMILES notation for ethane;5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione?
The canonical SMILES for ethane;5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione is CC.CCN1C(=O)C=C2SCCC2C1=O.
What is the InChIKey of ethane;5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione?
The InChIKey is BQQFWWZTYPVBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S.C2H6/c1-2-10-8(11)5-7-6(9(10)12)3-4-13-7;1-2/h5-6H,2-4H2,1H3;1-2H3.
What are the key properties of ethane;5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione?
ethane;5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione has a molecular weight of 227.33 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione is sourced from PubChem (CID 142135592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).