spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl-[1-(4-thiophen-3-ylphenyl)cyclopropyl]methanone

C25H23NO2S — CID 68861124

IUPACspiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl-[1-(4-thiophen-3-ylphenyl)cyclopropyl]methanone
SMILESO=C(N1CCC2(C1)OCc1ccccc12)C1(c2ccc(-c3ccsc3)cc2)CC1
InChIInChI=1S/C25H23NO2S/c27-23(26-13-12-25(17-26)22-4-2-1-3-19(22)15-28-25)24(10-11-24)21-7-5-18(6-8-21)20-9-14-29-16-20/h1-9,14,16H,10-13,15,17H2
InChIKeyXUWPZHWZPBLBPJ-UHFFFAOYSA-N
MW401.53 g/mol
LogP5.10
Rot. Bonds3

About spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl-[1-(4-thiophen-3-ylphenyl)cyclopropyl]methanone

spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl-[1-(4-thiophen-3-ylphenyl)cyclopropyl]methanone (PubChem CID 68861124) has the molecular formula C25H23NO2S and a molecular weight of 401.53 g/mol. Its IUPAC name is spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl-[1-(4-thiophen-3-ylphenyl)cyclopropyl]methanone.

Molecular Properties

Compound Namespiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl-[1-(4-thiophen-3-ylphenyl)cyclopropyl]methanone
PubChem CID68861124
Molecular FormulaC25H23NO2S
Molecular Weight401.53 g/mol
Exact Mass401.14
IUPAC Namespiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl-[1-(4-thiophen-3-ylphenyl)cyclopropyl]methanone
SMILESO=C(N1CCC2(C1)OCc1ccccc12)C1(c2ccc(-c3ccsc3)cc2)CC1
InChIInChI=1S/C25H23NO2S/c27-23(26-13-12-25(17-26)22-4-2-1-3-19(22)15-28-25)24(10-11-24)21-7-5-18(6-8-21)20-9-14-29-16-20/h1-9,14,16H,10-13,15,17H2
InChIKeyXUWPZHWZPBLBPJ-UHFFFAOYSA-N
XLogP5.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl-[1-(4-thiophen-3-ylphenyl)cyclopropyl]methanone?
The IUPAC name of spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl-[1-(4-thiophen-3-ylphenyl)cyclopropyl]methanone (CID 68861124) is spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl-[1-(4-thiophen-3-ylphenyl)cyclopropyl]methanone.
What is the SMILES notation for spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl-[1-(4-thiophen-3-ylphenyl)cyclopropyl]methanone?
The canonical SMILES for spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl-[1-(4-thiophen-3-ylphenyl)cyclopropyl]methanone is O=C(N1CCC2(C1)OCc1ccccc12)C1(c2ccc(-c3ccsc3)cc2)CC1.
What is the InChIKey of spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl-[1-(4-thiophen-3-ylphenyl)cyclopropyl]methanone?
The InChIKey is XUWPZHWZPBLBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2S/c27-23(26-13-12-25(17-26)22-4-2-1-3-19(22)15-28-25)24(10-11-24)21-7-5-18(6-8-21)20-9-14-29-16-20/h1-9,14,16H,10-13,15,17H2.
What are the key properties of spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl-[1-(4-thiophen-3-ylphenyl)cyclopropyl]methanone?
spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl-[1-(4-thiophen-3-ylphenyl)cyclopropyl]methanone has a molecular weight of 401.53 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl-[1-(4-thiophen-3-ylphenyl)cyclopropyl]methanone is sourced from PubChem (CID 68861124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).