(5-fluoro-1-benzothiophen-2-yl)-[(1S,5R)-3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl]methanone

C17H18FNOS2 — CID 99874295

IUPAC(5-fluoro-1-benzothiophen-2-yl)-[(1S,5R)-3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCSC1C[C@H]2CC[C@@H](C1)N2C(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C17H18FNOS2/c1-21-14-8-12-3-4-13(9-14)19(12)17(20)16-7-10-6-11(18)2-5-15(10)22-16/h2,5-7,12-14H,3-4,8-9H2,1H3/t12-,13+,14?
InChIKeyHNRFHJAJGOITPK-PBWFPOADSA-N
MW335.47 g/mol
LogP4.54
Rot. Bonds2

About (5-fluoro-1-benzothiophen-2-yl)-[(1S,5R)-3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl]methanone

(5-fluoro-1-benzothiophen-2-yl)-[(1S,5R)-3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 99874295) has the molecular formula C17H18FNOS2 and a molecular weight of 335.47 g/mol. Its IUPAC name is (5-fluoro-1-benzothiophen-2-yl)-[(1S,5R)-3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-1-benzothiophen-2-yl)-[(1S,5R)-3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID99874295
Molecular FormulaC17H18FNOS2
Molecular Weight335.47 g/mol
Exact Mass335.08
IUPAC Name(5-fluoro-1-benzothiophen-2-yl)-[(1S,5R)-3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCSC1C[C@H]2CC[C@@H](C1)N2C(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C17H18FNOS2/c1-21-14-8-12-3-4-13(9-14)19(12)17(20)16-7-10-6-11(18)2-5-15(10)22-16/h2,5-7,12-14H,3-4,8-9H2,1H3/t12-,13+,14?
InChIKeyHNRFHJAJGOITPK-PBWFPOADSA-N
XLogP4.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-1-benzothiophen-2-yl)-[(1S,5R)-3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (5-fluoro-1-benzothiophen-2-yl)-[(1S,5R)-3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 99874295) is (5-fluoro-1-benzothiophen-2-yl)-[(1S,5R)-3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (5-fluoro-1-benzothiophen-2-yl)-[(1S,5R)-3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (5-fluoro-1-benzothiophen-2-yl)-[(1S,5R)-3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl]methanone is CSC1C[C@H]2CC[C@@H](C1)N2C(=O)c1cc2cc(F)ccc2s1.
What is the InChIKey of (5-fluoro-1-benzothiophen-2-yl)-[(1S,5R)-3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is HNRFHJAJGOITPK-PBWFPOADSA-N. The full InChI is InChI=1S/C17H18FNOS2/c1-21-14-8-12-3-4-13(9-14)19(12)17(20)16-7-10-6-11(18)2-5-15(10)22-16/h2,5-7,12-14H,3-4,8-9H2,1H3/t12-,13+,14?.
What are the key properties of (5-fluoro-1-benzothiophen-2-yl)-[(1S,5R)-3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl]methanone?
(5-fluoro-1-benzothiophen-2-yl)-[(1S,5R)-3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 335.47 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-1-benzothiophen-2-yl)-[(1S,5R)-3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 99874295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).