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

C19H24N2O2S4 — CID 164594957

IUPAC5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione;5-propan-2-yl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
SMILESCC(C)N1C(=S)C=C2SCCC2C1=S.CCN1C(=O)C=C2SCCC2C1=O
InChIInChI=1S/C10H13NS3.C9H11NO2S/c1-6(2)11-9(12)5-8-7(10(11)13)3-4-14-8;1-2-10-8(11)5-7-6(9(10)12)3-4-13-7/h5-7H,3-4H2,1-2H3;5-6H,2-4H2,1H3
InChIKeyYMKKBWAQWJCXJV-UHFFFAOYSA-N
MW440.68 g/mol
LogP4.01
Rot. Bonds2

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

5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione;5-propan-2-yl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione (PubChem CID 164594957) has the molecular formula C19H24N2O2S4 and a molecular weight of 440.68 g/mol. Its IUPAC name is 5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione;5-propan-2-yl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione.

Molecular Properties

Compound Name5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione;5-propan-2-yl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
PubChem CID164594957
Molecular FormulaC19H24N2O2S4
Molecular Weight440.68 g/mol
Exact Mass440.07
IUPAC Name5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione;5-propan-2-yl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
SMILESCC(C)N1C(=S)C=C2SCCC2C1=S.CCN1C(=O)C=C2SCCC2C1=O
InChIInChI=1S/C10H13NS3.C9H11NO2S/c1-6(2)11-9(12)5-8-7(10(11)13)3-4-14-8;1-2-10-8(11)5-7-6(9(10)12)3-4-13-7/h5-7H,3-4H2,1-2H3;5-6H,2-4H2,1H3
InChIKeyYMKKBWAQWJCXJV-UHFFFAOYSA-N
XLogP4.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.68
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione;5-propan-2-yl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
The IUPAC name of 5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione;5-propan-2-yl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione (CID 164594957) is 5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione;5-propan-2-yl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione.
What is the SMILES notation for 5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione;5-propan-2-yl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
The canonical SMILES for 5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione;5-propan-2-yl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione is CC(C)N1C(=S)C=C2SCCC2C1=S.CCN1C(=O)C=C2SCCC2C1=O.
What is the InChIKey of 5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione;5-propan-2-yl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
The InChIKey is YMKKBWAQWJCXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS3.C9H11NO2S/c1-6(2)11-9(12)5-8-7(10(11)13)3-4-14-8;1-2-10-8(11)5-7-6(9(10)12)3-4-13-7/h5-7H,3-4H2,1-2H3;5-6H,2-4H2,1H3.
What are the key properties of 5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione;5-propan-2-yl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione?
5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione;5-propan-2-yl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione has a molecular weight of 440.68 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione;5-propan-2-yl-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione is sourced from PubChem (CID 164594957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).