methyl 3-(4-fluorophenyl)-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate

C18H16FNO2S — CID 139651696

IUPACmethyl 3-(4-fluorophenyl)-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(C(C)C)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C18H16FNO2S/c1-10(2)14-9-8-13-15(11-4-6-12(19)7-5-11)16(18(21)22-3)23-17(13)20-14/h4-10H,1-3H3
InChIKeyTXMJXPJULAAIBX-UHFFFAOYSA-N
MW329.40 g/mol
LogP5.01
Rot. Bonds3

About methyl 3-(4-fluorophenyl)-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate

methyl 3-(4-fluorophenyl)-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 139651696) has the molecular formula C18H16FNO2S and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID139651696
Molecular FormulaC18H16FNO2S
Molecular Weight329.40 g/mol
Exact Mass329.09
IUPAC Namemethyl 3-(4-fluorophenyl)-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(C(C)C)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C18H16FNO2S/c1-10(2)14-9-8-13-15(11-4-6-12(19)7-5-11)16(18(21)22-3)23-17(13)20-14/h4-10H,1-3H3
InChIKeyTXMJXPJULAAIBX-UHFFFAOYSA-N
XLogP5.01
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.40
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-(4-fluorophenyl)-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-(4-fluorophenyl)-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate (CID 139651696) is methyl 3-(4-fluorophenyl)-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(C(C)C)ccc2c1-c1ccc(F)cc1.
What is the InChIKey of methyl 3-(4-fluorophenyl)-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is TXMJXPJULAAIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2S/c1-10(2)14-9-8-13-15(11-4-6-12(19)7-5-11)16(18(21)22-3)23-17(13)20-14/h4-10H,1-3H3.
What are the key properties of methyl 3-(4-fluorophenyl)-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate?
methyl 3-(4-fluorophenyl)-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 139651696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).