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

C24H28ClNO3S — CID 66655236

IUPAC3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESCCc1cccc(Cl)c1CSc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1
InChIInChI=1S/C24H28ClNO3S/c1-2-17-4-3-5-21(25)19(17)15-30-18-6-7-20-22(14-18)29-16-24(20)9-12-26(13-10-24)11-8-23(27)28/h3-7,14H,2,8-13,15-16H2,1H3,(H,27,28)
InChIKeyNBHLHHDPYGECEF-UHFFFAOYSA-N
MW446.01 g/mol
LogP5.40
Rot. Bonds7

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

3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (PubChem CID 66655236) has the molecular formula C24H28ClNO3S and a molecular weight of 446.01 g/mol. Its IUPAC name is 3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
PubChem CID66655236
Molecular FormulaC24H28ClNO3S
Molecular Weight446.01 g/mol
Exact Mass445.15
IUPAC Name3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESCCc1cccc(Cl)c1CSc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1
InChIInChI=1S/C24H28ClNO3S/c1-2-17-4-3-5-21(25)19(17)15-30-18-6-7-20-22(14-18)29-16-24(20)9-12-26(13-10-24)11-8-23(27)28/h3-7,14H,2,8-13,15-16H2,1H3,(H,27,28)
InChIKeyNBHLHHDPYGECEF-UHFFFAOYSA-N
XLogP5.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.01
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The IUPAC name of 3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (CID 66655236) is 3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.
What is the SMILES notation for 3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The canonical SMILES for 3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is CCc1cccc(Cl)c1CSc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The InChIKey is NBHLHHDPYGECEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO3S/c1-2-17-4-3-5-21(25)19(17)15-30-18-6-7-20-22(14-18)29-16-24(20)9-12-26(13-10-24)11-8-23(27)28/h3-7,14H,2,8-13,15-16H2,1H3,(H,27,28).
What are the key properties of 3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid has a molecular weight of 446.01 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is sourced from PubChem (CID 66655236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).