methyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methoxythieno[3,4-b]pyridin-5-yl]-2-oxoacetate

C24H22F2N2O5S — CID 71218047

IUPACmethyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methoxythieno[3,4-b]pyridin-5-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1scc2nc(OC)c(C(=O)N3CCC(F)(Cc4ccc(F)cc4)CC3)cc12
InChIInChI=1S/C24H22F2N2O5S/c1-32-21-17(11-16-18(27-21)13-34-20(16)19(29)23(31)33-2)22(30)28-9-7-24(26,8-10-28)12-14-3-5-15(25)6-4-14/h3-6,11,13H,7-10,12H2,1-2H3
InChIKeyRBQHMLYSAYWKRU-UHFFFAOYSA-N
MW488.51 g/mol
LogP3.99
Rot. Bonds6

About methyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methoxythieno[3,4-b]pyridin-5-yl]-2-oxoacetate

methyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methoxythieno[3,4-b]pyridin-5-yl]-2-oxoacetate (PubChem CID 71218047) has the molecular formula C24H22F2N2O5S and a molecular weight of 488.51 g/mol. Its IUPAC name is methyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methoxythieno[3,4-b]pyridin-5-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methoxythieno[3,4-b]pyridin-5-yl]-2-oxoacetate
PubChem CID71218047
Molecular FormulaC24H22F2N2O5S
Molecular Weight488.51 g/mol
Exact Mass488.12
IUPAC Namemethyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methoxythieno[3,4-b]pyridin-5-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1scc2nc(OC)c(C(=O)N3CCC(F)(Cc4ccc(F)cc4)CC3)cc12
InChIInChI=1S/C24H22F2N2O5S/c1-32-21-17(11-16-18(27-21)13-34-20(16)19(29)23(31)33-2)22(30)28-9-7-24(26,8-10-28)12-14-3-5-15(25)6-4-14/h3-6,11,13H,7-10,12H2,1-2H3
InChIKeyRBQHMLYSAYWKRU-UHFFFAOYSA-N
XLogP3.99
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methoxythieno[3,4-b]pyridin-5-yl]-2-oxoacetate 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 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methoxythieno[3,4-b]pyridin-5-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methoxythieno[3,4-b]pyridin-5-yl]-2-oxoacetate (CID 71218047) is methyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methoxythieno[3,4-b]pyridin-5-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methoxythieno[3,4-b]pyridin-5-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methoxythieno[3,4-b]pyridin-5-yl]-2-oxoacetate is COC(=O)C(=O)c1scc2nc(OC)c(C(=O)N3CCC(F)(Cc4ccc(F)cc4)CC3)cc12.
What is the InChIKey of methyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methoxythieno[3,4-b]pyridin-5-yl]-2-oxoacetate?
The InChIKey is RBQHMLYSAYWKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O5S/c1-32-21-17(11-16-18(27-21)13-34-20(16)19(29)23(31)33-2)22(30)28-9-7-24(26,8-10-28)12-14-3-5-15(25)6-4-14/h3-6,11,13H,7-10,12H2,1-2H3.
What are the key properties of methyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methoxythieno[3,4-b]pyridin-5-yl]-2-oxoacetate?
methyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methoxythieno[3,4-b]pyridin-5-yl]-2-oxoacetate has a molecular weight of 488.51 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methoxythieno[3,4-b]pyridin-5-yl]-2-oxoacetate is sourced from PubChem (CID 71218047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).