5-propan-2-yl-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

C20H26N2O2S4 — CID 164594990

IUPAC5-propan-2-yl-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(=O)C=C2SCCC2C1=O.CC(C)N1C(=S)C=C2SCCC2C1=S
InChIInChI=1S/C10H13NO2S.C10H13NS3/c2*1-6(2)11-9(12)5-8-7(10(11)13)3-4-14-8/h2*5-7H,3-4H2,1-2H3
InChIKeyKYQZYAVOMVXMDF-UHFFFAOYSA-N
MW454.71 g/mol
LogP4.40
Rot. Bonds2

About 5-propan-2-yl-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-propan-2-yl-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 164594990) has the molecular formula C20H26N2O2S4 and a molecular weight of 454.71 g/mol. Its IUPAC name is 5-propan-2-yl-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-propan-2-yl-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 CID164594990
Molecular FormulaC20H26N2O2S4
Molecular Weight454.71 g/mol
Exact Mass454.09
IUPAC Name5-propan-2-yl-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(=O)C=C2SCCC2C1=O.CC(C)N1C(=S)C=C2SCCC2C1=S
InChIInChI=1S/C10H13NO2S.C10H13NS3/c2*1-6(2)11-9(12)5-8-7(10(11)13)3-4-14-8/h2*5-7H,3-4H2,1-2H3
InChIKeyKYQZYAVOMVXMDF-UHFFFAOYSA-N
XLogP4.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.71
LogP ≤ 54.40
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-propan-2-yl-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-propan-2-yl-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 164594990) is 5-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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(=O)C=C2SCCC2C1=O.CC(C)N1C(=S)C=C2SCCC2C1=S.
What is the InChIKey of 5-propan-2-yl-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 KYQZYAVOMVXMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S.C10H13NS3/c2*1-6(2)11-9(12)5-8-7(10(11)13)3-4-14-8/h2*5-7H,3-4H2,1-2H3.
What are the key properties of 5-propan-2-yl-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-propan-2-yl-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 454.71 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-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 164594990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).