3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid

C24H27ClFNO3S — CID 56599299

IUPAC3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESCCc1cccc(Cl)c1CSc1ccc2c(c1F)OCC21CCN(CCC(=O)O)CC1
InChIInChI=1S/C24H27ClFNO3S/c1-2-16-4-3-5-19(25)17(16)14-31-20-7-6-18-23(22(20)26)30-15-24(18)9-12-27(13-10-24)11-8-21(28)29/h3-7H,2,8-15H2,1H3,(H,28,29)
InChIKeyQTCUMVXBAZTPSZ-UHFFFAOYSA-N
MW464.00 g/mol
LogP5.53
Rot. Bonds7

About 3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid

3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (PubChem CID 56599299) has the molecular formula C24H27ClFNO3S and a molecular weight of 464.00 g/mol. Its IUPAC name is 3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
PubChem CID56599299
Molecular FormulaC24H27ClFNO3S
Molecular Weight464.00 g/mol
Exact Mass463.14
IUPAC Name3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESCCc1cccc(Cl)c1CSc1ccc2c(c1F)OCC21CCN(CCC(=O)O)CC1
InChIInChI=1S/C24H27ClFNO3S/c1-2-16-4-3-5-19(25)17(16)14-31-20-7-6-18-23(22(20)26)30-15-24(18)9-12-27(13-10-24)11-8-21(28)29/h3-7H,2,8-15H2,1H3,(H,28,29)
InChIKeyQTCUMVXBAZTPSZ-UHFFFAOYSA-N
XLogP5.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.00
LogP ≤ 55.53
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]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The IUPAC name of 3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (CID 56599299) is 3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.
What is the SMILES notation for 3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The canonical SMILES for 3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is CCc1cccc(Cl)c1CSc1ccc2c(c1F)OCC21CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The InChIKey is QTCUMVXBAZTPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFNO3S/c1-2-16-4-3-5-19(25)17(16)14-31-20-7-6-18-23(22(20)26)30-15-24(18)9-12-27(13-10-24)11-8-21(28)29/h3-7H,2,8-15H2,1H3,(H,28,29).
What are the key properties of 3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid has a molecular weight of 464.00 g/mol, XLogP of 5.53, 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]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is sourced from PubChem (CID 56599299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).