(4-fluorophenyl) 3-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carboxylate

C20H11ClFNO2S — CID 118708383

IUPAC(4-fluorophenyl) 3-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carboxylate
SMILESO=C(Oc1ccc(F)cc1)c1sc2ncccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H11ClFNO2S/c21-13-5-3-12(4-6-13)17-16-2-1-11-23-19(16)26-18(17)20(24)25-15-9-7-14(22)8-10-15/h1-11H
InChIKeyNICXLDZXCGRLIL-UHFFFAOYSA-N
MW383.83 g/mol
LogP5.97
Rot. Bonds3

About (4-fluorophenyl) 3-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carboxylate

(4-fluorophenyl) 3-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 118708383) has the molecular formula C20H11ClFNO2S and a molecular weight of 383.83 g/mol. Its IUPAC name is (4-fluorophenyl) 3-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 3-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carboxylate
PubChem CID118708383
Molecular FormulaC20H11ClFNO2S
Molecular Weight383.83 g/mol
Exact Mass383.02
IUPAC Name(4-fluorophenyl) 3-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carboxylate
SMILESO=C(Oc1ccc(F)cc1)c1sc2ncccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H11ClFNO2S/c21-13-5-3-12(4-6-13)17-16-2-1-11-23-19(16)26-18(17)20(24)25-15-9-7-14(22)8-10-15/h1-11H
InChIKeyNICXLDZXCGRLIL-UHFFFAOYSA-N
XLogP5.97
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.83
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 3-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of (4-fluorophenyl) 3-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carboxylate (CID 118708383) is (4-fluorophenyl) 3-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 3-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for (4-fluorophenyl) 3-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carboxylate is O=C(Oc1ccc(F)cc1)c1sc2ncccc2c1-c1ccc(Cl)cc1.
What is the InChIKey of (4-fluorophenyl) 3-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is NICXLDZXCGRLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClFNO2S/c21-13-5-3-12(4-6-13)17-16-2-1-11-23-19(16)26-18(17)20(24)25-15-9-7-14(22)8-10-15/h1-11H.
What are the key properties of (4-fluorophenyl) 3-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carboxylate?
(4-fluorophenyl) 3-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 383.83 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 3-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 118708383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).