ethyl 4-[[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(3-methoxypropyl)amino]-4-oxobutanoate

C25H31FN2O5S — CID 4019525

About ethyl 4-[[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(3-methoxypropyl)amino]-4-oxobutanoate

ethyl 4-[[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(3-methoxypropyl)amino]-4-oxobutanoate (PubChem CID 4019525) has the molecular formula C25H31FN2O5S and a molecular weight of 490.60 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(3-methoxypropyl)amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(3-methoxypropyl)amino]-4-oxobutanoate
• PubChem CID: 4019525
• Molecular Formula: C25H31FN2O5S
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.19
• IUPAC Name: ethyl 4-[[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(3-methoxypropyl)amino]-4-oxobutanoate
• SMILES: CCOC(=O)CCC(=O)N(CCCOC)CC(=O)N1CCc2sccc2C1c1ccc(F)cc1
• InChI: InChI=1S/C25H31FN2O5S/c1-3-33-24(31)10-9-22(29)27(13-4-15-32-2)17-23(30)28-14-11-21-20(12-16-34-21)25(28)18-5-7-19(26)8-6-18/h5-8,12,16,25H,3-4,9-11,13-15,17H2,1-2H3
• InChIKey: YVACQNJVPKJXPZ-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(3-methoxypropyl)amino]-4-oxobutanoate?

The IUPAC name of ethyl 4-[[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(3-methoxypropyl)amino]-4-oxobutanoate (CID 4019525) is ethyl 4-[[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(3-methoxypropyl)amino]-4-oxobutanoate.

What is the SMILES notation for ethyl 4-[[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(3-methoxypropyl)amino]-4-oxobutanoate?

The canonical SMILES for ethyl 4-[[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(3-methoxypropyl)amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(CCCOC)CC(=O)N1CCc2sccc2C1c1ccc(F)cc1.

What is the InChIKey of ethyl 4-[[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(3-methoxypropyl)amino]-4-oxobutanoate?

The InChIKey is YVACQNJVPKJXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O5S/c1-3-33-24(31)10-9-22(29)27(13-4-15-32-2)17-23(30)28-14-11-21-20(12-16-34-21)25(28)18-5-7-19(26)8-6-18/h5-8,12,16,25H,3-4,9-11,13-15,17H2,1-2H3.

What are the key properties of ethyl 4-[[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(3-methoxypropyl)amino]-4-oxobutanoate?

ethyl 4-[[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(3-methoxypropyl)amino]-4-oxobutanoate has a molecular weight of 490.60 g/mol, XLogP of 3.57, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(3-methoxypropyl)amino]-4-oxobutanoate is sourced from PubChem (CID 4019525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).