(5-methoxy-1-benzothiophen-2-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone

C22H21NO3S — CID 25002131

IUPAC(5-methoxy-1-benzothiophen-2-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
SMILESCOc1ccc2sc(C(=O)N3CCC4(CC3)OCc3ccccc34)cc2c1
InChIInChI=1S/C22H21NO3S/c1-25-17-6-7-19-16(12-17)13-20(27-19)21(24)23-10-8-22(9-11-23)18-5-3-2-4-15(18)14-26-22/h2-7,12-13H,8-11,14H2,1H3
InChIKeyQDLUHRYAUVFCFG-UHFFFAOYSA-N
MW379.48 g/mol
LogP4.57
Rot. Bonds2

About (5-methoxy-1-benzothiophen-2-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone

(5-methoxy-1-benzothiophen-2-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone (PubChem CID 25002131) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is (5-methoxy-1-benzothiophen-2-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone.

Molecular Properties

Compound Name(5-methoxy-1-benzothiophen-2-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
PubChem CID25002131
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name(5-methoxy-1-benzothiophen-2-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
SMILESCOc1ccc2sc(C(=O)N3CCC4(CC3)OCc3ccccc34)cc2c1
InChIInChI=1S/C22H21NO3S/c1-25-17-6-7-19-16(12-17)13-20(27-19)21(24)23-10-8-22(9-11-23)18-5-3-2-4-15(18)14-26-22/h2-7,12-13H,8-11,14H2,1H3
InChIKeyQDLUHRYAUVFCFG-UHFFFAOYSA-N
XLogP4.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-methoxy-1-benzothiophen-2-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The IUPAC name of (5-methoxy-1-benzothiophen-2-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone (CID 25002131) is (5-methoxy-1-benzothiophen-2-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone.
What is the SMILES notation for (5-methoxy-1-benzothiophen-2-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The canonical SMILES for (5-methoxy-1-benzothiophen-2-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone is COc1ccc2sc(C(=O)N3CCC4(CC3)OCc3ccccc34)cc2c1.
What is the InChIKey of (5-methoxy-1-benzothiophen-2-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The InChIKey is QDLUHRYAUVFCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-25-17-6-7-19-16(12-17)13-20(27-19)21(24)23-10-8-22(9-11-23)18-5-3-2-4-15(18)14-26-22/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of (5-methoxy-1-benzothiophen-2-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
(5-methoxy-1-benzothiophen-2-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone has a molecular weight of 379.48 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-1-benzothiophen-2-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone is sourced from PubChem (CID 25002131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).