ethyl 2-[4-[3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate

C35H39FN4O5S — CID 147488694

About ethyl 2-[4-[3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate

ethyl 2-[4-[3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate (PubChem CID 147488694) has the molecular formula C35H39FN4O5S and a molecular weight of 646.79 g/mol. Its IUPAC name is ethyl 2-[4-[3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate
• PubChem CID: 147488694
• Molecular Formula: C35H39FN4O5S
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.26
• IUPAC Name: ethyl 2-[4-[3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCN(CCCNC(=O)c2cc3nccc(Oc4ccc(CC(=O)Cc5cc(C)ccc5F)cc4)c3s2)CC1
• InChI: InChI=1S/C35H39FN4O5S/c1-3-44-33(42)23-40-17-15-39(16-18-40)14-4-12-38-35(43)32-22-30-34(46-32)31(11-13-37-30)45-28-8-6-25(7-9-28)20-27(41)21-26-19-24(2)5-10-29(26)36/h5-11,13,19,22H,3-4,12,14-18,20-21,23H2,1-2H3,(H,38,43)
• InChIKey: FFBVTBVEFORBIZ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate?

The IUPAC name of ethyl 2-[4-[3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate (CID 147488694) is ethyl 2-[4-[3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate?

The canonical SMILES for ethyl 2-[4-[3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(CCCNC(=O)c2cc3nccc(Oc4ccc(CC(=O)Cc5cc(C)ccc5F)cc4)c3s2)CC1.

What is the InChIKey of ethyl 2-[4-[3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate?

The InChIKey is FFBVTBVEFORBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O5S/c1-3-44-33(42)23-40-17-15-39(16-18-40)14-4-12-38-35(43)32-22-30-34(46-32)31(11-13-37-30)45-28-8-6-25(7-9-28)20-27(41)21-26-19-24(2)5-10-29(26)36/h5-11,13,19,22H,3-4,12,14-18,20-21,23H2,1-2H3,(H,38,43).

What are the key properties of ethyl 2-[4-[3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate?

ethyl 2-[4-[3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate has a molecular weight of 646.79 g/mol, XLogP of 5.19, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[3-[[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate is sourced from PubChem (CID 147488694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).