3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid

C22H23Cl2NO3S — CID 66655211

IUPAC3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESO=C(O)CCN1CCC2(CC1)COc1cc(SCc3c(Cl)cccc3Cl)ccc12
InChIInChI=1S/C22H23Cl2NO3S/c23-18-2-1-3-19(24)16(18)13-29-15-4-5-17-20(12-15)28-14-22(17)7-10-25(11-8-22)9-6-21(26)27/h1-5,12H,6-11,13-14H2,(H,26,27)
InChIKeyJTDFKMVLNUDKNA-UHFFFAOYSA-N
MW452.40 g/mol
LogP5.49
Rot. Bonds6

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

3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (PubChem CID 66655211) has the molecular formula C22H23Cl2NO3S and a molecular weight of 452.40 g/mol. Its IUPAC name is 3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
PubChem CID66655211
Molecular FormulaC22H23Cl2NO3S
Molecular Weight452.40 g/mol
Exact Mass451.08
IUPAC Name3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESO=C(O)CCN1CCC2(CC1)COc1cc(SCc3c(Cl)cccc3Cl)ccc12
InChIInChI=1S/C22H23Cl2NO3S/c23-18-2-1-3-19(24)16(18)13-29-15-4-5-17-20(12-15)28-14-22(17)7-10-25(11-8-22)9-6-21(26)27/h1-5,12H,6-11,13-14H2,(H,26,27)
InChIKeyJTDFKMVLNUDKNA-UHFFFAOYSA-N
XLogP5.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.40
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The IUPAC name of 3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (CID 66655211) is 3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.
What is the SMILES notation for 3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The canonical SMILES for 3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is O=C(O)CCN1CCC2(CC1)COc1cc(SCc3c(Cl)cccc3Cl)ccc12.
What is the InChIKey of 3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The InChIKey is JTDFKMVLNUDKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2NO3S/c23-18-2-1-3-19(24)16(18)13-29-15-4-5-17-20(12-15)28-14-22(17)7-10-25(11-8-22)9-6-21(26)27/h1-5,12H,6-11,13-14H2,(H,26,27).
What are the key properties of 3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid has a molecular weight of 452.40 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2,6-dichlorophenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is sourced from PubChem (CID 66655211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).