ethyl 4-hydroxysulfanyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate

C11H13NO4S — CID 67907035

IUPACethyl 4-hydroxysulfanyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(c1SO)COCC2
InChIInChI=1S/C11H13NO4S/c1-2-16-11(13)7-5-12-9-3-4-15-6-8(9)10(7)17-14/h5,14H,2-4,6H2,1H3
InChIKeyJAJVPUZQRUEJAB-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.90
Rot. Bonds3

About ethyl 4-hydroxysulfanyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate

ethyl 4-hydroxysulfanyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate (PubChem CID 67907035) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is ethyl 4-hydroxysulfanyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxysulfanyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate
PubChem CID67907035
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Nameethyl 4-hydroxysulfanyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(c1SO)COCC2
InChIInChI=1S/C11H13NO4S/c1-2-16-11(13)7-5-12-9-3-4-15-6-8(9)10(7)17-14/h5,14H,2-4,6H2,1H3
InChIKeyJAJVPUZQRUEJAB-UHFFFAOYSA-N
XLogP1.90
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[(4-methyloxan-4-yl)amino]pyridine-3-carboxylate
CID 114075090
ethyl 4-methyl-2-[1-(oxolan-2-yl)ethylamino]pyrimidine-5-carboxylate
CID 83178981
ethyl 6-(oxolan-3-ylamino)pyridine-3-carboxylate
CID 80712830
ethyl 4-methyl-2-morpholin-4-ylpyrimidine-5-carboxylate
CID 12662938
ethyl 2-[(1S,5S)-2-azabicyclo[3.2.0]heptan-2-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate
CID 166307116
ethyl 5-(oxan-4-ylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 60911937
ethyl 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate
CID 22026123
ethyl 4-methyl-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxylate
CID 17121387
CID 174042248
CID 174042248
ethyl 2-(1,4-dioxan-2-ylmethylamino)-4-methylpyrimidine-5-carboxylate
CID 83178983
ethyl 4-cyclopropyl-2-methylpyrimidine-5-carboxylate
CID 22831806
ethyl 5-amino-2-[(3-methyloxolan-3-yl)amino]pyridine-4-carboxylate
CID 114090606

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxysulfanyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-hydroxysulfanyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate (CID 67907035) is ethyl 4-hydroxysulfanyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxysulfanyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxysulfanyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate is CCOC(=O)c1cnc2c(c1SO)COCC2.
What is the InChIKey of ethyl 4-hydroxysulfanyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate?
The InChIKey is JAJVPUZQRUEJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-2-16-11(13)7-5-12-9-3-4-15-6-8(9)10(7)17-14/h5,14H,2-4,6H2,1H3.
What are the key properties of ethyl 4-hydroxysulfanyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate?
ethyl 4-hydroxysulfanyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate has a molecular weight of 255.29 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxysulfanyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 67907035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).