ethyl 6,6-dioxo-2-propan-2-yl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylate

C14H19NO4S — CID 116533353

IUPACethyl 6,6-dioxo-2-propan-2-yl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(nc1C(C)C)CCS(=O)(=O)C2
InChIInChI=1S/C14H19NO4S/c1-4-19-14(16)11-7-10-8-20(17,18)6-5-12(10)15-13(11)9(2)3/h7,9H,4-6,8H2,1-3H3
InChIKeyCJTURSKHUBGXRU-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.85
Rot. Bonds3

About ethyl 6,6-dioxo-2-propan-2-yl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylate

ethyl 6,6-dioxo-2-propan-2-yl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylate (PubChem CID 116533353) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is ethyl 6,6-dioxo-2-propan-2-yl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,6-dioxo-2-propan-2-yl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylate
PubChem CID116533353
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Nameethyl 6,6-dioxo-2-propan-2-yl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(nc1C(C)C)CCS(=O)(=O)C2
InChIInChI=1S/C14H19NO4S/c1-4-19-14(16)11-7-10-8-20(17,18)6-5-12(10)15-13(11)9(2)3/h7,9H,4-6,8H2,1-3H3
InChIKeyCJTURSKHUBGXRU-UHFFFAOYSA-N
XLogP1.85
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 6,6-dioxo-2-propan-2-yl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 5,7-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carboxylate
CID 116533338
ethyl 8-ethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carboxylate
CID 116533367
ethyl 2-methyl-6-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carboxylate
CID 112561915
ethyl 6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 114748134
ethyl 2-amino-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylate
CID 54595310
ethyl 2,4-di(propan-2-yl)pyrimidine-5-carboxylate
CID 22831820
ethyl 5-methyl-6-phenyl-2-propan-2-ylpyridine-3-carboxylate
CID 116533372
ethyl 2-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate
CID 116533140
6,6-dimethyl-2-propan-2-yl-7,8-dihydro-5H-quinoline-3-carboxylic acid
CID 116533530
ethyl 2-(2-methyloxan-2-yl)-4-propan-2-ylpyrimidine-5-carboxylate
CID 102972984
ethyl 2-tert-butyl-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylate
CID 116533769
ethyl 2-propan-2-yl-6-(1,3-thiazol-2-yl)pyridine-3-carboxylate
CID 116533369

Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-dioxo-2-propan-2-yl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 6,6-dioxo-2-propan-2-yl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylate (CID 116533353) is ethyl 6,6-dioxo-2-propan-2-yl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6,6-dioxo-2-propan-2-yl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6,6-dioxo-2-propan-2-yl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylate is CCOC(=O)c1cc2c(nc1C(C)C)CCS(=O)(=O)C2.
What is the InChIKey of ethyl 6,6-dioxo-2-propan-2-yl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylate?
The InChIKey is CJTURSKHUBGXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-4-19-14(16)11-7-10-8-20(17,18)6-5-12(10)15-13(11)9(2)3/h7,9H,4-6,8H2,1-3H3.
What are the key properties of ethyl 6,6-dioxo-2-propan-2-yl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylate?
ethyl 6,6-dioxo-2-propan-2-yl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-dioxo-2-propan-2-yl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 116533353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).