3-[6-[(2,6-dichloro-3-methoxyphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid

C24H27Cl2NO4S — CID 66655658

IUPAC3-[6-[(2,6-dichloro-3-methoxyphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid
SMILESCOc1ccc(Cl)c(CSc2ccc3c(c2)OCC32CCN(CC(C)C(=O)O)CC2)c1Cl
InChIInChI=1S/C24H27Cl2NO4S/c1-15(23(28)29)12-27-9-7-24(8-10-27)14-31-21-11-16(3-4-18(21)24)32-13-17-19(25)5-6-20(30-2)22(17)26/h3-6,11,15H,7-10,12-14H2,1-2H3,(H,28,29)
InChIKeyARYZMXHTIXIHIG-UHFFFAOYSA-N
MW496.46 g/mol
LogP5.74
Rot. Bonds7

About 3-[6-[(2,6-dichloro-3-methoxyphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid

3-[6-[(2,6-dichloro-3-methoxyphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid (PubChem CID 66655658) has the molecular formula C24H27Cl2NO4S and a molecular weight of 496.46 g/mol. Its IUPAC name is 3-[6-[(2,6-dichloro-3-methoxyphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[6-[(2,6-dichloro-3-methoxyphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid
PubChem CID66655658
Molecular FormulaC24H27Cl2NO4S
Molecular Weight496.46 g/mol
Exact Mass495.10
IUPAC Name3-[6-[(2,6-dichloro-3-methoxyphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid
SMILESCOc1ccc(Cl)c(CSc2ccc3c(c2)OCC32CCN(CC(C)C(=O)O)CC2)c1Cl
InChIInChI=1S/C24H27Cl2NO4S/c1-15(23(28)29)12-27-9-7-24(8-10-27)14-31-21-11-16(3-4-18(21)24)32-13-17-19(25)5-6-20(30-2)22(17)26/h3-6,11,15H,7-10,12-14H2,1-2H3,(H,28,29)
InChIKeyARYZMXHTIXIHIG-UHFFFAOYSA-N
XLogP5.74
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.46
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2,6-dichloro-3-methoxyphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[6-[(2,6-dichloro-3-methoxyphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid (CID 66655658) is 3-[6-[(2,6-dichloro-3-methoxyphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[6-[(2,6-dichloro-3-methoxyphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[6-[(2,6-dichloro-3-methoxyphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid is COc1ccc(Cl)c(CSc2ccc3c(c2)OCC32CCN(CC(C)C(=O)O)CC2)c1Cl.
What is the InChIKey of 3-[6-[(2,6-dichloro-3-methoxyphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid?
The InChIKey is ARYZMXHTIXIHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2NO4S/c1-15(23(28)29)12-27-9-7-24(8-10-27)14-31-21-11-16(3-4-18(21)24)32-13-17-19(25)5-6-20(30-2)22(17)26/h3-6,11,15H,7-10,12-14H2,1-2H3,(H,28,29).
What are the key properties of 3-[6-[(2,6-dichloro-3-methoxyphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid?
3-[6-[(2,6-dichloro-3-methoxyphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid has a molecular weight of 496.46 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2,6-dichloro-3-methoxyphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid is sourced from PubChem (CID 66655658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).