(3,6-dichloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone

C16H17Cl2NOS — CID 831513

IUPAC(3,6-dichloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C16H17Cl2NOS/c1-9-4-3-5-10(2)19(9)16(20)15-14(18)12-7-6-11(17)8-13(12)21-15/h6-10H,3-5H2,1-2H3/t9-,10-/m0/s1
InChIKeyYDCXGDQXCVNQGE-UWVGGRQHSA-N
MW342.29 g/mol
LogP5.61
Rot. Bonds1

About (3,6-dichloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone

(3,6-dichloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone (PubChem CID 831513) has the molecular formula C16H17Cl2NOS and a molecular weight of 342.29 g/mol. Its IUPAC name is (3,6-dichloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,6-dichloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
PubChem CID831513
Molecular FormulaC16H17Cl2NOS
Molecular Weight342.29 g/mol
Exact Mass341.04
IUPAC Name(3,6-dichloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C16H17Cl2NOS/c1-9-4-3-5-10(2)19(9)16(20)15-14(18)12-7-6-11(17)8-13(12)21-15/h6-10H,3-5H2,1-2H3/t9-,10-/m0/s1
InChIKeyYDCXGDQXCVNQGE-UWVGGRQHSA-N
XLogP5.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.29
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,6-dichloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone?
The IUPAC name of (3,6-dichloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone (CID 831513) is (3,6-dichloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for (3,6-dichloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for (3,6-dichloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone is C[C@H]1CCC[C@H](C)N1C(=O)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of (3,6-dichloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone?
The InChIKey is YDCXGDQXCVNQGE-UWVGGRQHSA-N. The full InChI is InChI=1S/C16H17Cl2NOS/c1-9-4-3-5-10(2)19(9)16(20)15-14(18)12-7-6-11(17)8-13(12)21-15/h6-10H,3-5H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (3,6-dichloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone?
(3,6-dichloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone has a molecular weight of 342.29 g/mol, XLogP of 5.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dichloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 831513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).