propyl 8-ethyl-1-oxo-6-phenyl-3,4-dihydrothiopyrano[3,4-c]pyridine-5-carboxylate

C20H21NO3S — CID 10736931

IUPACpropyl 8-ethyl-1-oxo-6-phenyl-3,4-dihydrothiopyrano[3,4-c]pyridine-5-carboxylate
SMILESCCCOC(=O)c1c(-c2ccccc2)nc(CC)c2c1CCSC2=O
InChIInChI=1S/C20H21NO3S/c1-3-11-24-19(22)17-14-10-12-25-20(23)16(14)15(4-2)21-18(17)13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
InChIKeyNJPFUDJNLIHKEL-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.31
Rot. Bonds5

About propyl 8-ethyl-1-oxo-6-phenyl-3,4-dihydrothiopyrano[3,4-c]pyridine-5-carboxylate

propyl 8-ethyl-1-oxo-6-phenyl-3,4-dihydrothiopyrano[3,4-c]pyridine-5-carboxylate (PubChem CID 10736931) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is propyl 8-ethyl-1-oxo-6-phenyl-3,4-dihydrothiopyrano[3,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namepropyl 8-ethyl-1-oxo-6-phenyl-3,4-dihydrothiopyrano[3,4-c]pyridine-5-carboxylate
PubChem CID10736931
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Namepropyl 8-ethyl-1-oxo-6-phenyl-3,4-dihydrothiopyrano[3,4-c]pyridine-5-carboxylate
SMILESCCCOC(=O)c1c(-c2ccccc2)nc(CC)c2c1CCSC2=O
InChIInChI=1S/C20H21NO3S/c1-3-11-24-19(22)17-14-10-12-25-20(23)16(14)15(4-2)21-18(17)13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
InChIKeyNJPFUDJNLIHKEL-UHFFFAOYSA-N
XLogP4.31
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 8-ethyl-1-oxo-6-phenyl-3,4-dihydrothiopyrano[3,4-c]pyridine-5-carboxylate?
The IUPAC name of propyl 8-ethyl-1-oxo-6-phenyl-3,4-dihydrothiopyrano[3,4-c]pyridine-5-carboxylate (CID 10736931) is propyl 8-ethyl-1-oxo-6-phenyl-3,4-dihydrothiopyrano[3,4-c]pyridine-5-carboxylate.
What is the SMILES notation for propyl 8-ethyl-1-oxo-6-phenyl-3,4-dihydrothiopyrano[3,4-c]pyridine-5-carboxylate?
The canonical SMILES for propyl 8-ethyl-1-oxo-6-phenyl-3,4-dihydrothiopyrano[3,4-c]pyridine-5-carboxylate is CCCOC(=O)c1c(-c2ccccc2)nc(CC)c2c1CCSC2=O.
What is the InChIKey of propyl 8-ethyl-1-oxo-6-phenyl-3,4-dihydrothiopyrano[3,4-c]pyridine-5-carboxylate?
The InChIKey is NJPFUDJNLIHKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-3-11-24-19(22)17-14-10-12-25-20(23)16(14)15(4-2)21-18(17)13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3.
What are the key properties of propyl 8-ethyl-1-oxo-6-phenyl-3,4-dihydrothiopyrano[3,4-c]pyridine-5-carboxylate?
propyl 8-ethyl-1-oxo-6-phenyl-3,4-dihydrothiopyrano[3,4-c]pyridine-5-carboxylate has a molecular weight of 355.46 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 8-ethyl-1-oxo-6-phenyl-3,4-dihydrothiopyrano[3,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 10736931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).