3-(4-fluoro-3-methylphenyl)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyridin-4-one

C₂₀H₁₈F₂N₂O₂S — CID 154954704

About 3-(4-fluoro-3-methylphenyl)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyridin-4-one

3-(4-fluoro-3-methylphenyl)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyridin-4-one (PubChem CID 154954704) has the molecular formula C₂₀H₁₈F₂N₂O₂S and a molecular weight of 388.44 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 3-(4-fluoro-3-methylphenyl)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyridin-4-one
• PubChem CID: 154954704
• Molecular Formula: C₂₀H₁₈F₂N₂O₂S
• Molecular Weight: 388.44 g/mol
• Exact Mass: 388.11
• IUPAC Name: 3-(4-fluoro-3-methylphenyl)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyridin-4-one
• SMILES: Cc1cc(-c2csc3ccn(CC(=O)N4CC[C@@H](F)C4)c(=O)c23)ccc1F
• InChI: InChI=1S/C20H18F2N2O2S/c1-12-8-13(2-3-16(12)22)15-11-27-17-5-7-24(20(26)19(15)17)10-18(25)23-6-4-14(21)9-23/h2-3,5,7-8,11,14H,4,6,9-10H2,1H3/t14-/m1/s1
• InChIKey: HYGVPSULSMMVKK-CQSZACIVSA-N
• XLogP: 3.75
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.44
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylphenyl)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyridin-4-one?

The IUPAC name of 3-(4-fluoro-3-methylphenyl)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyridin-4-one (CID 154954704) is 3-(4-fluoro-3-methylphenyl)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyridin-4-one.

What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyridin-4-one?

The canonical SMILES for 3-(4-fluoro-3-methylphenyl)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyridin-4-one is Cc1cc(-c2csc3ccn(CC(=O)N4CC[C@@H](F)C4)c(=O)c23)ccc1F.

What is the InChIKey of 3-(4-fluoro-3-methylphenyl)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyridin-4-one?

The InChIKey is HYGVPSULSMMVKK-CQSZACIVSA-N. The full InChI is InChI=1S/C20H18F2N2O2S/c1-12-8-13(2-3-16(12)22)15-11-27-17-5-7-24(20(26)19(15)17)10-18(25)23-6-4-14(21)9-23/h2-3,5,7-8,11,14H,4,6,9-10H2,1H3/t14-/m1/s1.

What are the key properties of 3-(4-fluoro-3-methylphenyl)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyridin-4-one?

3-(4-fluoro-3-methylphenyl)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyridin-4-one has a molecular weight of 388.44 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluoro-3-methylphenyl)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 154954704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154954704 — identifiers, structure, computed properties (public domain)

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