(2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-chloro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol

C26H26ClNO3S — CID 10276779

IUPAC(2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-chloro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol
SMILESO[C@H](COc1cccc2occc12)CN1C2CCC1CC(c1cc3cc(Cl)ccc3s1)C2
InChIInChI=1S/C26H26ClNO3S/c27-18-4-7-25-16(10-18)13-26(32-25)17-11-19-5-6-20(12-17)28(19)14-21(29)15-31-24-3-1-2-23-22(24)8-9-30-23/h1-4,7-10,13,17,19-21,29H,5-6,11-12,14-15H2/t17?,19?,20?,21-/m0/s1
InChIKeyVJYNBWICAPTXOV-SLQSYFLNSA-N
MW468.02 g/mol
LogP6.45
Rot. Bonds6

About (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-chloro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol

(2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-chloro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol (PubChem CID 10276779) has the molecular formula C26H26ClNO3S and a molecular weight of 468.02 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-chloro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-chloro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol
PubChem CID10276779
Molecular FormulaC26H26ClNO3S
Molecular Weight468.02 g/mol
Exact Mass467.13
IUPAC Name(2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-chloro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol
SMILESO[C@H](COc1cccc2occc12)CN1C2CCC1CC(c1cc3cc(Cl)ccc3s1)C2
InChIInChI=1S/C26H26ClNO3S/c27-18-4-7-25-16(10-18)13-26(32-25)17-11-19-5-6-20(12-17)28(19)14-21(29)15-31-24-3-1-2-23-22(24)8-9-30-23/h1-4,7-10,13,17,19-21,29H,5-6,11-12,14-15H2/t17?,19?,20?,21-/m0/s1
InChIKeyVJYNBWICAPTXOV-SLQSYFLNSA-N
XLogP6.45
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.02
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-chloro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-chloro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol?
The IUPAC name of (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-chloro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol (CID 10276779) is (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-chloro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-chloro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-chloro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol is O[C@H](COc1cccc2occc12)CN1C2CCC1CC(c1cc3cc(Cl)ccc3s1)C2.
What is the InChIKey of (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-chloro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol?
The InChIKey is VJYNBWICAPTXOV-SLQSYFLNSA-N. The full InChI is InChI=1S/C26H26ClNO3S/c27-18-4-7-25-16(10-18)13-26(32-25)17-11-19-5-6-20(12-17)28(19)14-21(29)15-31-24-3-1-2-23-22(24)8-9-30-23/h1-4,7-10,13,17,19-21,29H,5-6,11-12,14-15H2/t17?,19?,20?,21-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-chloro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol?
(2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-chloro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol has a molecular weight of 468.02 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(5-chloro-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol is sourced from PubChem (CID 10276779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).