5-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one

C22H25FN2O3S — CID 45240558

About 5-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one

5-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 45240558) has the molecular formula C22H25FN2O3S and a molecular weight of 416.52 g/mol. Its IUPAC name is 5-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
• PubChem CID: 45240558
• Molecular Formula: C22H25FN2O3S
• Molecular Weight: 416.52 g/mol
• Exact Mass: 416.16
• IUPAC Name: 5-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
• SMILES: COc1cc(CC2(CCC(=O)N3CCc4sccc4C3)CCC(=O)N2)ccc1F
• InChI: InChI=1S/C22H25FN2O3S/c1-28-18-12-15(2-3-17(18)23)13-22(8-4-20(26)24-22)9-5-21(27)25-10-6-19-16(14-25)7-11-29-19/h2-3,7,11-12H,4-6,8-10,13-14H2,1H3,(H,24,26)
• InChIKey: XAPMKYMENGYILQ-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.52
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one?

The IUPAC name of 5-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one (CID 45240558) is 5-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one.

What is the SMILES notation for 5-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one?

The canonical SMILES for 5-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one is COc1cc(CC2(CCC(=O)N3CCc4sccc4C3)CCC(=O)N2)ccc1F.

What is the InChIKey of 5-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one?

The InChIKey is XAPMKYMENGYILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3S/c1-28-18-12-15(2-3-17(18)23)13-22(8-4-20(26)24-22)9-5-21(27)25-10-6-19-16(14-25)7-11-29-19/h2-3,7,11-12H,4-6,8-10,13-14H2,1H3,(H,24,26).

What are the key properties of 5-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one?

5-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 416.52 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 45240558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).