(8-methanimidoyl-8-azabicyclo[3.2.1]octan-3-yl) 2-methyl-1-benzothiophene-3-carboxylate;hydrochloride

C18H21ClN2O2S — CID 19789626

IUPAC(8-methanimidoyl-8-azabicyclo[3.2.1]octan-3-yl) 2-methyl-1-benzothiophene-3-carboxylate;hydrochloride
SMILESCl.[H]/N=C/N1C2CCC1CC(OC(=O)c1c(C)sc3ccccc13)C2
InChIInChI=1S/C18H20N2O2S.ClH/c1-11-17(15-4-2-3-5-16(15)23-11)18(21)22-14-8-12-6-7-13(9-14)20(12)10-19;/h2-5,10,12-14,19H,6-9H2,1H3;1H/b19-10+;
InChIKeyVHYNHOUMYADTSW-ZIOFAICLSA-N
MW364.90 g/mol
LogP4.39
Rot. Bonds3

About (8-methanimidoyl-8-azabicyclo[3.2.1]octan-3-yl) 2-methyl-1-benzothiophene-3-carboxylate;hydrochloride

(8-methanimidoyl-8-azabicyclo[3.2.1]octan-3-yl) 2-methyl-1-benzothiophene-3-carboxylate;hydrochloride (PubChem CID 19789626) has the molecular formula C18H21ClN2O2S and a molecular weight of 364.90 g/mol. Its IUPAC name is (8-methanimidoyl-8-azabicyclo[3.2.1]octan-3-yl) 2-methyl-1-benzothiophene-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name(8-methanimidoyl-8-azabicyclo[3.2.1]octan-3-yl) 2-methyl-1-benzothiophene-3-carboxylate;hydrochloride
PubChem CID19789626
Molecular FormulaC18H21ClN2O2S
Molecular Weight364.90 g/mol
Exact Mass364.10
IUPAC Name(8-methanimidoyl-8-azabicyclo[3.2.1]octan-3-yl) 2-methyl-1-benzothiophene-3-carboxylate;hydrochloride
SMILESCl.[H]/N=C/N1C2CCC1CC(OC(=O)c1c(C)sc3ccccc13)C2
InChIInChI=1S/C18H20N2O2S.ClH/c1-11-17(15-4-2-3-5-16(15)23-11)18(21)22-14-8-12-6-7-13(9-14)20(12)10-19;/h2-5,10,12-14,19H,6-9H2,1H3;1H/b19-10+;
InChIKeyVHYNHOUMYADTSW-ZIOFAICLSA-N
XLogP4.39
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8-methanimidoyl-8-azabicyclo[3.2.1]octan-3-yl) 2-methyl-1-benzothiophene-3-carboxylate;hydrochloride?
The IUPAC name of (8-methanimidoyl-8-azabicyclo[3.2.1]octan-3-yl) 2-methyl-1-benzothiophene-3-carboxylate;hydrochloride (CID 19789626) is (8-methanimidoyl-8-azabicyclo[3.2.1]octan-3-yl) 2-methyl-1-benzothiophene-3-carboxylate;hydrochloride.
What is the SMILES notation for (8-methanimidoyl-8-azabicyclo[3.2.1]octan-3-yl) 2-methyl-1-benzothiophene-3-carboxylate;hydrochloride?
The canonical SMILES for (8-methanimidoyl-8-azabicyclo[3.2.1]octan-3-yl) 2-methyl-1-benzothiophene-3-carboxylate;hydrochloride is Cl.[H]/N=C/N1C2CCC1CC(OC(=O)c1c(C)sc3ccccc13)C2.
What is the InChIKey of (8-methanimidoyl-8-azabicyclo[3.2.1]octan-3-yl) 2-methyl-1-benzothiophene-3-carboxylate;hydrochloride?
The InChIKey is VHYNHOUMYADTSW-ZIOFAICLSA-N. The full InChI is InChI=1S/C18H20N2O2S.ClH/c1-11-17(15-4-2-3-5-16(15)23-11)18(21)22-14-8-12-6-7-13(9-14)20(12)10-19;/h2-5,10,12-14,19H,6-9H2,1H3;1H/b19-10+;.
What are the key properties of (8-methanimidoyl-8-azabicyclo[3.2.1]octan-3-yl) 2-methyl-1-benzothiophene-3-carboxylate;hydrochloride?
(8-methanimidoyl-8-azabicyclo[3.2.1]octan-3-yl) 2-methyl-1-benzothiophene-3-carboxylate;hydrochloride has a molecular weight of 364.90 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methanimidoyl-8-azabicyclo[3.2.1]octan-3-yl) 2-methyl-1-benzothiophene-3-carboxylate;hydrochloride is sourced from PubChem (CID 19789626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).