ethyl 5-oxo-2-phenyl-4-propyl-7,8-dihydrothiopyrano[4,3-b]pyridine-3-carboxylate

C20H21NO3S — CID 11792534

IUPACethyl 5-oxo-2-phenyl-4-propyl-7,8-dihydrothiopyrano[4,3-b]pyridine-3-carboxylate
SMILESCCCc1c2c(nc(-c3ccccc3)c1C(=O)OCC)CCSC2=O
InChIInChI=1S/C20H21NO3S/c1-3-8-14-16-15(11-12-25-20(16)23)21-18(13-9-6-5-7-10-13)17(14)19(22)24-4-2/h5-7,9-10H,3-4,8,11-12H2,1-2H3
InChIKeyYSNBDPJLNZJYOS-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.31
Rot. Bonds5

About ethyl 5-oxo-2-phenyl-4-propyl-7,8-dihydrothiopyrano[4,3-b]pyridine-3-carboxylate

ethyl 5-oxo-2-phenyl-4-propyl-7,8-dihydrothiopyrano[4,3-b]pyridine-3-carboxylate (PubChem CID 11792534) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is ethyl 5-oxo-2-phenyl-4-propyl-7,8-dihydrothiopyrano[4,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-2-phenyl-4-propyl-7,8-dihydrothiopyrano[4,3-b]pyridine-3-carboxylate
PubChem CID11792534
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Nameethyl 5-oxo-2-phenyl-4-propyl-7,8-dihydrothiopyrano[4,3-b]pyridine-3-carboxylate
SMILESCCCc1c2c(nc(-c3ccccc3)c1C(=O)OCC)CCSC2=O
InChIInChI=1S/C20H21NO3S/c1-3-8-14-16-15(11-12-25-20(16)23)21-18(13-9-6-5-7-10-13)17(14)19(22)24-4-2/h5-7,9-10H,3-4,8,11-12H2,1-2H3
InChIKeyYSNBDPJLNZJYOS-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 ethyl 5-oxo-2-phenyl-4-propyl-7,8-dihydrothiopyrano[4,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-oxo-2-phenyl-4-propyl-7,8-dihydrothiopyrano[4,3-b]pyridine-3-carboxylate (CID 11792534) is ethyl 5-oxo-2-phenyl-4-propyl-7,8-dihydrothiopyrano[4,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-oxo-2-phenyl-4-propyl-7,8-dihydrothiopyrano[4,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-oxo-2-phenyl-4-propyl-7,8-dihydrothiopyrano[4,3-b]pyridine-3-carboxylate is CCCc1c2c(nc(-c3ccccc3)c1C(=O)OCC)CCSC2=O.
What is the InChIKey of ethyl 5-oxo-2-phenyl-4-propyl-7,8-dihydrothiopyrano[4,3-b]pyridine-3-carboxylate?
The InChIKey is YSNBDPJLNZJYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-3-8-14-16-15(11-12-25-20(16)23)21-18(13-9-6-5-7-10-13)17(14)19(22)24-4-2/h5-7,9-10H,3-4,8,11-12H2,1-2H3.
What are the key properties of ethyl 5-oxo-2-phenyl-4-propyl-7,8-dihydrothiopyrano[4,3-b]pyridine-3-carboxylate?
ethyl 5-oxo-2-phenyl-4-propyl-7,8-dihydrothiopyrano[4,3-b]pyridine-3-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 ethyl 5-oxo-2-phenyl-4-propyl-7,8-dihydrothiopyrano[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 11792534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).