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

C23H28ClNO3S — CID 66655010

IUPAC3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
SMILESCc1ccccc1CSc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1.Cl
InChIInChI=1S/C23H27NO3S.ClH/c1-17-4-2-3-5-18(17)15-28-19-6-7-20-21(14-19)27-16-23(20)9-12-24(13-10-23)11-8-22(25)26;/h2-7,14H,8-13,15-16H2,1H3,(H,25,26);1H
InChIKeyVXDMKBNATVMXRA-UHFFFAOYSA-N
MW434.00 g/mol
LogP4.91
Rot. Bonds6

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

3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride (PubChem CID 66655010) has the molecular formula C23H28ClNO3S and a molecular weight of 434.00 g/mol. Its IUPAC name is 3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
PubChem CID66655010
Molecular FormulaC23H28ClNO3S
Molecular Weight434.00 g/mol
Exact Mass433.15
IUPAC Name3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
SMILESCc1ccccc1CSc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1.Cl
InChIInChI=1S/C23H27NO3S.ClH/c1-17-4-2-3-5-18(17)15-28-19-6-7-20-21(14-19)27-16-23(20)9-12-24(13-10-23)11-8-22(25)26;/h2-7,14H,8-13,15-16H2,1H3,(H,25,26);1H
InChIKeyVXDMKBNATVMXRA-UHFFFAOYSA-N
XLogP4.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.00
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride (CID 66655010) is 3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride is Cc1ccccc1CSc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1.Cl.
What is the InChIKey of 3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
The InChIKey is VXDMKBNATVMXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S.ClH/c1-17-4-2-3-5-18(17)15-28-19-6-7-20-21(14-19)27-16-23(20)9-12-24(13-10-23)11-8-22(25)26;/h2-7,14H,8-13,15-16H2,1H3,(H,25,26);1H.
What are the key properties of 3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride?
3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride has a molecular weight of 434.00 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2-methylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 66655010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).