methyl 2-[5-bromo-2-[2-[4-[(5-chlorothiophen-2-yl)methyl]-4-cyanopiperidin-1-yl]-2-oxoethoxy]phenyl]acetate

C22H22BrClN2O4S — CID 58678171

About methyl 2-[5-bromo-2-[2-[4-[(5-chlorothiophen-2-yl)methyl]-4-cyanopiperidin-1-yl]-2-oxoethoxy]phenyl]acetate

methyl 2-[5-bromo-2-[2-[4-[(5-chlorothiophen-2-yl)methyl]-4-cyanopiperidin-1-yl]-2-oxoethoxy]phenyl]acetate (PubChem CID 58678171) has the molecular formula C22H22BrClN2O4S and a molecular weight of 525.85 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-[2-[4-[(5-chlorothiophen-2-yl)methyl]-4-cyanopiperidin-1-yl]-2-oxoethoxy]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-bromo-2-[2-[4-[(5-chlorothiophen-2-yl)methyl]-4-cyanopiperidin-1-yl]-2-oxoethoxy]phenyl]acetate
• PubChem CID: 58678171
• Molecular Formula: C22H22BrClN2O4S
• Molecular Weight: 525.85 g/mol
• Exact Mass: 524.02
• IUPAC Name: methyl 2-[5-bromo-2-[2-[4-[(5-chlorothiophen-2-yl)methyl]-4-cyanopiperidin-1-yl]-2-oxoethoxy]phenyl]acetate
• SMILES: COC(=O)Cc1cc(Br)ccc1OCC(=O)N1CCC(C#N)(Cc2ccc(Cl)s2)CC1
• InChI: InChI=1S/C22H22BrClN2O4S/c1-29-21(28)11-15-10-16(23)2-4-18(15)30-13-20(27)26-8-6-22(14-25,7-9-26)12-17-3-5-19(24)31-17/h2-5,10H,6-9,11-13H2,1H3
• InChIKey: UEQFYXSMRHKAOB-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 79.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.85
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-2-[2-[4-[(5-chlorothiophen-2-yl)methyl]-4-cyanopiperidin-1-yl]-2-oxoethoxy]phenyl]acetate?

The IUPAC name of methyl 2-[5-bromo-2-[2-[4-[(5-chlorothiophen-2-yl)methyl]-4-cyanopiperidin-1-yl]-2-oxoethoxy]phenyl]acetate (CID 58678171) is methyl 2-[5-bromo-2-[2-[4-[(5-chlorothiophen-2-yl)methyl]-4-cyanopiperidin-1-yl]-2-oxoethoxy]phenyl]acetate.

What is the SMILES notation for methyl 2-[5-bromo-2-[2-[4-[(5-chlorothiophen-2-yl)methyl]-4-cyanopiperidin-1-yl]-2-oxoethoxy]phenyl]acetate?

The canonical SMILES for methyl 2-[5-bromo-2-[2-[4-[(5-chlorothiophen-2-yl)methyl]-4-cyanopiperidin-1-yl]-2-oxoethoxy]phenyl]acetate is COC(=O)Cc1cc(Br)ccc1OCC(=O)N1CCC(C#N)(Cc2ccc(Cl)s2)CC1.

What is the InChIKey of methyl 2-[5-bromo-2-[2-[4-[(5-chlorothiophen-2-yl)methyl]-4-cyanopiperidin-1-yl]-2-oxoethoxy]phenyl]acetate?

The InChIKey is UEQFYXSMRHKAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN2O4S/c1-29-21(28)11-15-10-16(23)2-4-18(15)30-13-20(27)26-8-6-22(14-25,7-9-26)12-17-3-5-19(24)31-17/h2-5,10H,6-9,11-13H2,1H3.

What are the key properties of methyl 2-[5-bromo-2-[2-[4-[(5-chlorothiophen-2-yl)methyl]-4-cyanopiperidin-1-yl]-2-oxoethoxy]phenyl]acetate?

methyl 2-[5-bromo-2-[2-[4-[(5-chlorothiophen-2-yl)methyl]-4-cyanopiperidin-1-yl]-2-oxoethoxy]phenyl]acetate has a molecular weight of 525.85 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-bromo-2-[2-[4-[(5-chlorothiophen-2-yl)methyl]-4-cyanopiperidin-1-yl]-2-oxoethoxy]phenyl]acetate is sourced from PubChem (CID 58678171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).