octan-3-yl 4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate

C16H21NO4S — CID 150287018

IUPACoctan-3-yl 4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate
SMILESCCCCCC(CC)OC(=O)c1c(O)c2ccsc2[nH]c1=O
InChIInChI=1S/C16H21NO4S/c1-3-5-6-7-10(4-2)21-16(20)12-13(18)11-8-9-22-15(11)17-14(12)19/h8-10H,3-7H2,1-2H3,(H2,17,18,19)
InChIKeyGGUIFEMXMKEJIN-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.81
Rot. Bonds7

About octan-3-yl 4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate

octan-3-yl 4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate (PubChem CID 150287018) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is octan-3-yl 4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameoctan-3-yl 4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate
PubChem CID150287018
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Nameoctan-3-yl 4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate
SMILESCCCCCC(CC)OC(=O)c1c(O)c2ccsc2[nH]c1=O
InChIInChI=1S/C16H21NO4S/c1-3-5-6-7-10(4-2)21-16(20)12-13(18)11-8-9-22-15(11)17-14(12)19/h8-10H,3-7H2,1-2H3,(H2,17,18,19)
InChIKeyGGUIFEMXMKEJIN-UHFFFAOYSA-N
XLogP3.81
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze octan-3-yl 4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate
CID 54734835
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
octan-3-yl benzoate
CID 12820016
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
[(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate
CID 69223470
4,5-di(octan-3-yloxy)thieno[3,2-g][1]benzothiole
CID 162720511
octan-3-yl 2-aminobenzoate
CID 135329802
1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate
CID 140638026
2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720849
1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate
CID 22020303
3,4-bis(octan-3-yloxycarbonyl)benzoic acid
CID 137359169
tetradecan-3-yl butanoate
CID 551228

Frequently Asked Questions

What is the IUPAC name of octan-3-yl 4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate?
The IUPAC name of octan-3-yl 4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate (CID 150287018) is octan-3-yl 4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for octan-3-yl 4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for octan-3-yl 4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate is CCCCCC(CC)OC(=O)c1c(O)c2ccsc2[nH]c1=O.
What is the InChIKey of octan-3-yl 4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate?
The InChIKey is GGUIFEMXMKEJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-3-5-6-7-10(4-2)21-16(20)12-13(18)11-8-9-22-15(11)17-14(12)19/h8-10H,3-7H2,1-2H3,(H2,17,18,19).
What are the key properties of octan-3-yl 4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate?
octan-3-yl 4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 323.41 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl 4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 150287018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).