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

C24H27FN2O4S — CID 3942147

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

ethyl 4-[[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-prop-2-enylamino]-4-oxobutanoate (PubChem CID 3942147) has the molecular formula C24H27FN2O4S and a molecular weight of 458.56 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]-prop-2-enylamino]-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]-prop-2-enylamino]-4-oxobutanoate
• PubChem CID: 3942147
• Molecular Formula: C24H27FN2O4S
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.17
• IUPAC Name: ethyl 4-[[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-prop-2-enylamino]-4-oxobutanoate
• SMILES: C=CCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)CCC(=O)OCC
• InChI: InChI=1S/C24H27FN2O4S/c1-3-13-26(21(28)9-10-23(30)31-4-2)16-22(29)27-14-11-20-19(12-15-32-20)24(27)17-5-7-18(25)8-6-17/h3,5-8,12,15,24H,1,4,9-11,13-14,16H2,2H3
• InChIKey: ZTJVKRHZCJPLIC-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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]-prop-2-enylamino]-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]-prop-2-enylamino]-4-oxobutanoate (CID 3942147) is ethyl 4-[[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-prop-2-enylamino]-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]-prop-2-enylamino]-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]-prop-2-enylamino]-4-oxobutanoate is C=CCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)CCC(=O)OCC.

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

The InChIKey is ZTJVKRHZCJPLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4S/c1-3-13-26(21(28)9-10-23(30)31-4-2)16-22(29)27-14-11-20-19(12-15-32-20)24(27)17-5-7-18(25)8-6-17/h3,5-8,12,15,24H,1,4,9-11,13-14,16H2,2H3.

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]-prop-2-enylamino]-4-oxobutanoate?

ethyl 4-[[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-prop-2-enylamino]-4-oxobutanoate has a molecular weight of 458.56 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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]-prop-2-enylamino]-4-oxobutanoate is sourced from PubChem (CID 3942147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).