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

C25H28ClNO3S — CID 66655086

IUPAC3-[6-[(2-chloro-6-cyclopropylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESO=C(O)CCN1CCC2(CC1)COc1cc(SCc3c(Cl)cccc3C3CC3)ccc12
InChIInChI=1S/C25H28ClNO3S/c26-22-3-1-2-19(17-4-5-17)20(22)15-31-18-6-7-21-23(14-18)30-16-25(21)9-12-27(13-10-25)11-8-24(28)29/h1-3,6-7,14,17H,4-5,8-13,15-16H2,(H,28,29)
InChIKeyIVMRVTZLOLUEGD-UHFFFAOYSA-N
MW458.02 g/mol
LogP5.71
Rot. Bonds7

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

3-[6-[(2-chloro-6-cyclopropylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (PubChem CID 66655086) has the molecular formula C25H28ClNO3S and a molecular weight of 458.02 g/mol. Its IUPAC name is 3-[6-[(2-chloro-6-cyclopropylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[(2-chloro-6-cyclopropylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
PubChem CID66655086
Molecular FormulaC25H28ClNO3S
Molecular Weight458.02 g/mol
Exact Mass457.15
IUPAC Name3-[6-[(2-chloro-6-cyclopropylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESO=C(O)CCN1CCC2(CC1)COc1cc(SCc3c(Cl)cccc3C3CC3)ccc12
InChIInChI=1S/C25H28ClNO3S/c26-22-3-1-2-19(17-4-5-17)20(22)15-31-18-6-7-21-23(14-18)30-16-25(21)9-12-27(13-10-25)11-8-24(28)29/h1-3,6-7,14,17H,4-5,8-13,15-16H2,(H,28,29)
InChIKeyIVMRVTZLOLUEGD-UHFFFAOYSA-N
XLogP5.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.02
LogP ≤ 55.71
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-cyclopropylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The IUPAC name of 3-[6-[(2-chloro-6-cyclopropylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (CID 66655086) is 3-[6-[(2-chloro-6-cyclopropylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.
What is the SMILES notation for 3-[6-[(2-chloro-6-cyclopropylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The canonical SMILES for 3-[6-[(2-chloro-6-cyclopropylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is O=C(O)CCN1CCC2(CC1)COc1cc(SCc3c(Cl)cccc3C3CC3)ccc12.
What is the InChIKey of 3-[6-[(2-chloro-6-cyclopropylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The InChIKey is IVMRVTZLOLUEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO3S/c26-22-3-1-2-19(17-4-5-17)20(22)15-31-18-6-7-21-23(14-18)30-16-25(21)9-12-27(13-10-25)11-8-24(28)29/h1-3,6-7,14,17H,4-5,8-13,15-16H2,(H,28,29).
What are the key properties of 3-[6-[(2-chloro-6-cyclopropylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
3-[6-[(2-chloro-6-cyclopropylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid has a molecular weight of 458.02 g/mol, XLogP of 5.71, 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-cyclopropylphenyl)methylsulfanyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is sourced from PubChem (CID 66655086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).