(1S,5R)-3-(1-benzothiophene-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

C17H18N2O2S — CID 70712944

IUPAC(1S,5R)-3-(1-benzothiophene-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1ccc3sccc3c1)C2
InChIInChI=1S/C17H18N2O2S/c1-18-14-4-2-13(16(18)20)9-19(10-14)17(21)12-3-5-15-11(8-12)6-7-22-15/h3,5-8,13-14H,2,4,9-10H2,1H3/t13-,14+/m0/s1
InChIKeyRLYQMGUSDZJKFL-UONOGXRCSA-N
MW314.41 g/mol
LogP2.59
Rot. Bonds1

About (1S,5R)-3-(1-benzothiophene-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-(1-benzothiophene-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70712944) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is (1S,5R)-3-(1-benzothiophene-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-(1-benzothiophene-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70712944
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name(1S,5R)-3-(1-benzothiophene-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1ccc3sccc3c1)C2
InChIInChI=1S/C17H18N2O2S/c1-18-14-4-2-13(16(18)20)9-19(10-14)17(21)12-3-5-15-11(8-12)6-7-22-15/h3,5-8,13-14H,2,4,9-10H2,1H3/t13-,14+/m0/s1
InChIKeyRLYQMGUSDZJKFL-UONOGXRCSA-N
XLogP2.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(1-benzothiophene-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-(1-benzothiophene-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70712944) is (1S,5R)-3-(1-benzothiophene-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-(1-benzothiophene-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-(1-benzothiophene-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one is CN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1ccc3sccc3c1)C2.
What is the InChIKey of (1S,5R)-3-(1-benzothiophene-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is RLYQMGUSDZJKFL-UONOGXRCSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-18-14-4-2-13(16(18)20)9-19(10-14)17(21)12-3-5-15-11(8-12)6-7-22-15/h3,5-8,13-14H,2,4,9-10H2,1H3/t13-,14+/m0/s1.
What are the key properties of (1S,5R)-3-(1-benzothiophene-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-(1-benzothiophene-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 314.41 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(1-benzothiophene-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70712944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).