(5-amino-1-benzothiophen-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone

C16H18N2O2S — CID 63763041

IUPAC(5-amino-1-benzothiophen-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESNc1ccc2sc(C(=O)N3C4CCC3CC(O)C4)cc2c1
InChIInChI=1S/C16H18N2O2S/c17-10-1-4-14-9(5-10)6-15(21-14)16(20)18-11-2-3-12(18)8-13(19)7-11/h1,4-6,11-13,19H,2-3,7-8,17H2
InChIKeyKAVZVYWXHBPYEH-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.61
Rot. Bonds1

About (5-amino-1-benzothiophen-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone

(5-amino-1-benzothiophen-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 63763041) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is (5-amino-1-benzothiophen-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name(5-amino-1-benzothiophen-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID63763041
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name(5-amino-1-benzothiophen-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESNc1ccc2sc(C(=O)N3C4CCC3CC(O)C4)cc2c1
InChIInChI=1S/C16H18N2O2S/c17-10-1-4-14-9(5-10)6-15(21-14)16(20)18-11-2-3-12(18)8-13(19)7-11/h1,4-6,11-13,19H,2-3,7-8,17H2
InChIKeyKAVZVYWXHBPYEH-UHFFFAOYSA-N
XLogP2.61
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-amino-1-benzothiophen-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of (5-amino-1-benzothiophen-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 63763041) is (5-amino-1-benzothiophen-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for (5-amino-1-benzothiophen-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for (5-amino-1-benzothiophen-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone is Nc1ccc2sc(C(=O)N3C4CCC3CC(O)C4)cc2c1.
What is the InChIKey of (5-amino-1-benzothiophen-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is KAVZVYWXHBPYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c17-10-1-4-14-9(5-10)6-15(21-14)16(20)18-11-2-3-12(18)8-13(19)7-11/h1,4-6,11-13,19H,2-3,7-8,17H2.
What are the key properties of (5-amino-1-benzothiophen-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
(5-amino-1-benzothiophen-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 302.40 g/mol, XLogP of 2.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1-benzothiophen-2-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 63763041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).