(3-propan-2-yloxy-1-benzothiophen-2-yl)-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone

C24H25NO3S — CID 90747155

IUPAC(3-propan-2-yloxy-1-benzothiophen-2-yl)-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone
SMILESCC(C)Oc1c(C(=O)[C@@H]2OC3(CCNCC3)c3ccccc32)sc2ccccc12
InChIInChI=1S/C24H25NO3S/c1-15(2)27-22-17-8-4-6-10-19(17)29-23(22)20(26)21-16-7-3-5-9-18(16)24(28-21)11-13-25-14-12-24/h3-10,15,21,25H,11-14H2,1-2H3/t21-/m1/s1
InChIKeyVIIAJOQMCMHRCT-OAQYLSRUSA-N
MW407.54 g/mol
LogP5.22
Rot. Bonds4

About (3-propan-2-yloxy-1-benzothiophen-2-yl)-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone

(3-propan-2-yloxy-1-benzothiophen-2-yl)-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone (PubChem CID 90747155) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is (3-propan-2-yloxy-1-benzothiophen-2-yl)-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone.

Molecular Properties

Compound Name(3-propan-2-yloxy-1-benzothiophen-2-yl)-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone
PubChem CID90747155
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC Name(3-propan-2-yloxy-1-benzothiophen-2-yl)-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone
SMILESCC(C)Oc1c(C(=O)[C@@H]2OC3(CCNCC3)c3ccccc32)sc2ccccc12
InChIInChI=1S/C24H25NO3S/c1-15(2)27-22-17-8-4-6-10-19(17)29-23(22)20(26)21-16-7-3-5-9-18(16)24(28-21)11-13-25-14-12-24/h3-10,15,21,25H,11-14H2,1-2H3/t21-/m1/s1
InChIKeyVIIAJOQMCMHRCT-OAQYLSRUSA-N
XLogP5.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yloxy-1-benzothiophen-2-yl)-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone?
The IUPAC name of (3-propan-2-yloxy-1-benzothiophen-2-yl)-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone (CID 90747155) is (3-propan-2-yloxy-1-benzothiophen-2-yl)-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone.
What is the SMILES notation for (3-propan-2-yloxy-1-benzothiophen-2-yl)-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone?
The canonical SMILES for (3-propan-2-yloxy-1-benzothiophen-2-yl)-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone is CC(C)Oc1c(C(=O)[C@@H]2OC3(CCNCC3)c3ccccc32)sc2ccccc12.
What is the InChIKey of (3-propan-2-yloxy-1-benzothiophen-2-yl)-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone?
The InChIKey is VIIAJOQMCMHRCT-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25NO3S/c1-15(2)27-22-17-8-4-6-10-19(17)29-23(22)20(26)21-16-7-3-5-9-18(16)24(28-21)11-13-25-14-12-24/h3-10,15,21,25H,11-14H2,1-2H3/t21-/m1/s1.
What are the key properties of (3-propan-2-yloxy-1-benzothiophen-2-yl)-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone?
(3-propan-2-yloxy-1-benzothiophen-2-yl)-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone has a molecular weight of 407.54 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yloxy-1-benzothiophen-2-yl)-[(1R)-spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanone is sourced from PubChem (CID 90747155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).