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

C38H41F2N5O6S — CID 147193198

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

ethyl 2-[4-[2-[4-[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate (PubChem CID 147193198) has the molecular formula C38H41F2N5O6S and a molecular weight of 733.84 g/mol. Its IUPAC name is ethyl 2-[4-[2-[4-[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[2-[4-[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate
• PubChem CID: 147193198
• Molecular Formula: C38H41F2N5O6S
• Molecular Weight: 733.84 g/mol
• Exact Mass: 733.27
• IUPAC Name: ethyl 2-[4-[2-[4-[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCN(C(=O)CN2CCN(C(=O)c3cc4nccc(Oc5ccc(CC(=O)Cc6cc(C)ccc6F)c(F)c5)c4s3)CC2)CC1
• InChI: InChI=1S/C38H41F2N5O6S/c1-3-50-36(48)24-43-10-14-44(15-11-43)35(47)23-42-12-16-45(17-13-42)38(49)34-22-32-37(52-34)33(8-9-41-32)51-29-6-5-26(31(40)21-29)19-28(46)20-27-18-25(2)4-7-30(27)39/h4-9,18,21-22H,3,10-17,19-20,23-24H2,1-2H3
• InChIKey: CBVPVJVSNDDJAY-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 112.59 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.84
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4-[2-[4-[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate (CID 147193198) is ethyl 2-[4-[2-[4-[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate.

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

The canonical SMILES for ethyl 2-[4-[2-[4-[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(C(=O)CN2CCN(C(=O)c3cc4nccc(Oc5ccc(CC(=O)Cc6cc(C)ccc6F)c(F)c5)c4s3)CC2)CC1.

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

The InChIKey is CBVPVJVSNDDJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F2N5O6S/c1-3-50-36(48)24-43-10-14-44(15-11-43)35(47)23-42-12-16-45(17-13-42)38(49)34-22-32-37(52-34)33(8-9-41-32)51-29-6-5-26(31(40)21-29)19-28(46)20-27-18-25(2)4-7-30(27)39/h4-9,18,21-22H,3,10-17,19-20,23-24H2,1-2H3.

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

ethyl 2-[4-[2-[4-[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate has a molecular weight of 733.84 g/mol, XLogP of 4.49, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[2-[4-[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetyl]piperazin-1-yl]acetate is sourced from PubChem (CID 147193198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).