(3-chloro-1-benzothiophen-2-yl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone

C15H16ClNO2S — CID 889571

IUPAC(3-chloro-1-benzothiophen-2-yl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2sc3ccccc3c2Cl)C[C@@H](C)O1
InChIInChI=1S/C15H16ClNO2S/c1-9-7-17(8-10(2)19-9)15(18)14-13(16)11-5-3-4-6-12(11)20-14/h3-6,9-10H,7-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyLJXMGMZOYDGWON-NXEZZACHSA-N
MW309.82 g/mol
LogP3.80
Rot. Bonds1

About (3-chloro-1-benzothiophen-2-yl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone

(3-chloro-1-benzothiophen-2-yl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 889571) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID889571
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Name(3-chloro-1-benzothiophen-2-yl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2sc3ccccc3c2Cl)C[C@@H](C)O1
InChIInChI=1S/C15H16ClNO2S/c1-9-7-17(8-10(2)19-9)15(18)14-13(16)11-5-3-4-6-12(11)20-14/h3-6,9-10H,7-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyLJXMGMZOYDGWON-NXEZZACHSA-N
XLogP3.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone (CID 889571) is (3-chloro-1-benzothiophen-2-yl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone is C[C@@H]1CN(C(=O)c2sc3ccccc3c2Cl)C[C@@H](C)O1.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is LJXMGMZOYDGWON-NXEZZACHSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-9-7-17(8-10(2)19-9)15(18)14-13(16)11-5-3-4-6-12(11)20-14/h3-6,9-10H,7-8H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone?
(3-chloro-1-benzothiophen-2-yl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 309.82 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 889571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).