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

C28H31NO5S — CID 10117438

IUPAC(2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4,5-dimethoxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol
SMILESCOc1ccc2sc(C3CC4CCC(C3)N4C[C@H](O)COc3cccc4occc34)cc2c1OC
InChIInChI=1S/C28H31NO5S/c1-31-25-8-9-26-22(28(25)32-2)14-27(35-26)17-12-18-6-7-19(13-17)29(18)15-20(30)16-34-24-5-3-4-23-21(24)10-11-33-23/h3-5,8-11,14,17-20,30H,6-7,12-13,15-16H2,1-2H3/t17?,18?,19?,20-/m0/s1
InChIKeyJTDNWWQRACGJCA-WSXZXBBNSA-N
MW493.63 g/mol
LogP5.82
Rot. Bonds8

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

(2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4,5-dimethoxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol (PubChem CID 10117438) has the molecular formula C28H31NO5S and a molecular weight of 493.63 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4,5-dimethoxy-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-(4,5-dimethoxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol
PubChem CID10117438
Molecular FormulaC28H31NO5S
Molecular Weight493.63 g/mol
Exact Mass493.19
IUPAC Name(2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4,5-dimethoxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol
SMILESCOc1ccc2sc(C3CC4CCC(C3)N4C[C@H](O)COc3cccc4occc34)cc2c1OC
InChIInChI=1S/C28H31NO5S/c1-31-25-8-9-26-22(28(25)32-2)14-27(35-26)17-12-18-6-7-19(13-17)29(18)15-20(30)16-34-24-5-3-4-23-21(24)10-11-33-23/h3-5,8-11,14,17-20,30H,6-7,12-13,15-16H2,1-2H3/t17?,18?,19?,20-/m0/s1
InChIKeyJTDNWWQRACGJCA-WSXZXBBNSA-N
XLogP5.82
TPSA64.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4,5-dimethoxy-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-(4,5-dimethoxy-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-(4,5-dimethoxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol (CID 10117438) is (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4,5-dimethoxy-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-(4,5-dimethoxy-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-(4,5-dimethoxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol is COc1ccc2sc(C3CC4CCC(C3)N4C[C@H](O)COc3cccc4occc34)cc2c1OC.
What is the InChIKey of (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4,5-dimethoxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol?
The InChIKey is JTDNWWQRACGJCA-WSXZXBBNSA-N. The full InChI is InChI=1S/C28H31NO5S/c1-31-25-8-9-26-22(28(25)32-2)14-27(35-26)17-12-18-6-7-19(13-17)29(18)15-20(30)16-34-24-5-3-4-23-21(24)10-11-33-23/h3-5,8-11,14,17-20,30H,6-7,12-13,15-16H2,1-2H3/t17?,18?,19?,20-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4,5-dimethoxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol?
(2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4,5-dimethoxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol has a molecular weight of 493.63 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzofuran-4-yloxy)-3-[3-(4,5-dimethoxy-1-benzothiophen-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-ol is sourced from PubChem (CID 10117438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).