ethyl 3-(1-benzothiophen-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H21NO2S — CID 70099006

IUPACethyl 3-(1-benzothiophen-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(c1ccc3sccc3c1)C2
InChIInChI=1S/C18H21NO2S/c1-2-21-18(20)19-15-4-5-16(19)11-14(10-15)12-3-6-17-13(9-12)7-8-22-17/h3,6-9,14-16H,2,4-5,10-11H2,1H3
InChIKeyGZFMTEFRZZSEFN-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.77
Rot. Bonds2

About ethyl 3-(1-benzothiophen-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-(1-benzothiophen-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 70099006) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is ethyl 3-(1-benzothiophen-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1-benzothiophen-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID70099006
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Nameethyl 3-(1-benzothiophen-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(c1ccc3sccc3c1)C2
InChIInChI=1S/C18H21NO2S/c1-2-21-18(20)19-15-4-5-16(19)11-14(10-15)12-3-6-17-13(9-12)7-8-22-17/h3,6-9,14-16H,2,4-5,10-11H2,1H3
InChIKeyGZFMTEFRZZSEFN-UHFFFAOYSA-N
XLogP4.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-benzothiophen-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-(1-benzothiophen-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 70099006) is ethyl 3-(1-benzothiophen-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-(1-benzothiophen-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-(1-benzothiophen-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(c1ccc3sccc3c1)C2.
What is the InChIKey of ethyl 3-(1-benzothiophen-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GZFMTEFRZZSEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-2-21-18(20)19-15-4-5-16(19)11-14(10-15)12-3-6-17-13(9-12)7-8-22-17/h3,6-9,14-16H,2,4-5,10-11H2,1H3.
What are the key properties of ethyl 3-(1-benzothiophen-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-(1-benzothiophen-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 315.44 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-benzothiophen-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 70099006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).