butyl 7-(4-fluorophenyl)-4-hydroxythieno[2,3-c]pyridine-5-carboxylate

C18H16FNO3S — CID 67233103

IUPACbutyl 7-(4-fluorophenyl)-4-hydroxythieno[2,3-c]pyridine-5-carboxylate
SMILESCCCCOC(=O)c1nc(-c2ccc(F)cc2)c2sccc2c1O
InChIInChI=1S/C18H16FNO3S/c1-2-3-9-23-18(22)15-16(21)13-8-10-24-17(13)14(20-15)11-4-6-12(19)7-5-11/h4-8,10,21H,2-3,9H2,1H3
InChIKeyONNIPXHMOOBYEO-UHFFFAOYSA-N
MW345.39 g/mol
LogP4.76
Rot. Bonds5

About butyl 7-(4-fluorophenyl)-4-hydroxythieno[2,3-c]pyridine-5-carboxylate

butyl 7-(4-fluorophenyl)-4-hydroxythieno[2,3-c]pyridine-5-carboxylate (PubChem CID 67233103) has the molecular formula C18H16FNO3S and a molecular weight of 345.39 g/mol. Its IUPAC name is butyl 7-(4-fluorophenyl)-4-hydroxythieno[2,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebutyl 7-(4-fluorophenyl)-4-hydroxythieno[2,3-c]pyridine-5-carboxylate
PubChem CID67233103
Molecular FormulaC18H16FNO3S
Molecular Weight345.39 g/mol
Exact Mass345.08
IUPAC Namebutyl 7-(4-fluorophenyl)-4-hydroxythieno[2,3-c]pyridine-5-carboxylate
SMILESCCCCOC(=O)c1nc(-c2ccc(F)cc2)c2sccc2c1O
InChIInChI=1S/C18H16FNO3S/c1-2-3-9-23-18(22)15-16(21)13-8-10-24-17(13)14(20-15)11-4-6-12(19)7-5-11/h4-8,10,21H,2-3,9H2,1H3
InChIKeyONNIPXHMOOBYEO-UHFFFAOYSA-N
XLogP4.76
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 7-(4-fluorophenyl)-4-hydroxythieno[2,3-c]pyridine-5-carboxylate?
The IUPAC name of butyl 7-(4-fluorophenyl)-4-hydroxythieno[2,3-c]pyridine-5-carboxylate (CID 67233103) is butyl 7-(4-fluorophenyl)-4-hydroxythieno[2,3-c]pyridine-5-carboxylate.
What is the SMILES notation for butyl 7-(4-fluorophenyl)-4-hydroxythieno[2,3-c]pyridine-5-carboxylate?
The canonical SMILES for butyl 7-(4-fluorophenyl)-4-hydroxythieno[2,3-c]pyridine-5-carboxylate is CCCCOC(=O)c1nc(-c2ccc(F)cc2)c2sccc2c1O.
What is the InChIKey of butyl 7-(4-fluorophenyl)-4-hydroxythieno[2,3-c]pyridine-5-carboxylate?
The InChIKey is ONNIPXHMOOBYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3S/c1-2-3-9-23-18(22)15-16(21)13-8-10-24-17(13)14(20-15)11-4-6-12(19)7-5-11/h4-8,10,21H,2-3,9H2,1H3.
What are the key properties of butyl 7-(4-fluorophenyl)-4-hydroxythieno[2,3-c]pyridine-5-carboxylate?
butyl 7-(4-fluorophenyl)-4-hydroxythieno[2,3-c]pyridine-5-carboxylate has a molecular weight of 345.39 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-(4-fluorophenyl)-4-hydroxythieno[2,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 67233103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).