[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(7-thiophen-2-yl-1-benzothiophene-2-carbonyl)carbamic acid

C21H20N2O3S2 — CID 90717423

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(7-thiophen-2-yl-1-benzothiophene-2-carbonyl)carbamic acid
SMILESO=C(O)N(C(=O)c1cc2cccc(-c3cccs3)c2s1)[C@H]1CN2CCC1CC2
InChIInChI=1S/C21H20N2O3S2/c24-20(23(21(25)26)16-12-22-8-6-13(16)7-9-22)18-11-14-3-1-4-15(19(14)28-18)17-5-2-10-27-17/h1-5,10-11,13,16H,6-9,12H2,(H,25,26)/t16-/m0/s1
InChIKeyYQOXHLFJSHKIRA-INIZCTEOSA-N
MW412.54 g/mol
LogP4.84
Rot. Bonds3

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(7-thiophen-2-yl-1-benzothiophene-2-carbonyl)carbamic acid

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(7-thiophen-2-yl-1-benzothiophene-2-carbonyl)carbamic acid (PubChem CID 90717423) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(7-thiophen-2-yl-1-benzothiophene-2-carbonyl)carbamic acid.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(7-thiophen-2-yl-1-benzothiophene-2-carbonyl)carbamic acid
PubChem CID90717423
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(7-thiophen-2-yl-1-benzothiophene-2-carbonyl)carbamic acid
SMILESO=C(O)N(C(=O)c1cc2cccc(-c3cccs3)c2s1)[C@H]1CN2CCC1CC2
InChIInChI=1S/C21H20N2O3S2/c24-20(23(21(25)26)16-12-22-8-6-13(16)7-9-22)18-11-14-3-1-4-15(19(14)28-18)17-5-2-10-27-17/h1-5,10-11,13,16H,6-9,12H2,(H,25,26)/t16-/m0/s1
InChIKeyYQOXHLFJSHKIRA-INIZCTEOSA-N
XLogP4.84
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(7-thiophen-2-yl-1-benzothiophene-2-carbonyl)carbamic acid?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(7-thiophen-2-yl-1-benzothiophene-2-carbonyl)carbamic acid (CID 90717423) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(7-thiophen-2-yl-1-benzothiophene-2-carbonyl)carbamic acid.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(7-thiophen-2-yl-1-benzothiophene-2-carbonyl)carbamic acid?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(7-thiophen-2-yl-1-benzothiophene-2-carbonyl)carbamic acid is O=C(O)N(C(=O)c1cc2cccc(-c3cccs3)c2s1)[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(7-thiophen-2-yl-1-benzothiophene-2-carbonyl)carbamic acid?
The InChIKey is YQOXHLFJSHKIRA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c24-20(23(21(25)26)16-12-22-8-6-13(16)7-9-22)18-11-14-3-1-4-15(19(14)28-18)17-5-2-10-27-17/h1-5,10-11,13,16H,6-9,12H2,(H,25,26)/t16-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(7-thiophen-2-yl-1-benzothiophene-2-carbonyl)carbamic acid?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(7-thiophen-2-yl-1-benzothiophene-2-carbonyl)carbamic acid has a molecular weight of 412.54 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-(7-thiophen-2-yl-1-benzothiophene-2-carbonyl)carbamic acid is sourced from PubChem (CID 90717423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).