[(2R)-6-(dimethylamino)hexan-2-yl] 1-benzothiophene-2-carboxylate

C17H23NO2S — CID 97347782

IUPAC[(2R)-6-(dimethylamino)hexan-2-yl] 1-benzothiophene-2-carboxylate
SMILESC[C@H](CCCCN(C)C)OC(=O)c1cc2ccccc2s1
InChIInChI=1S/C17H23NO2S/c1-13(8-6-7-11-18(2)3)20-17(19)16-12-14-9-4-5-10-15(14)21-16/h4-5,9-10,12-13H,6-8,11H2,1-3H3/t13-/m1/s1
InChIKeyDKPGPWDJPMASKD-CYBMUJFWSA-N
MW305.44 g/mol
LogP4.18
Rot. Bonds7

About [(2R)-6-(dimethylamino)hexan-2-yl] 1-benzothiophene-2-carboxylate

[(2R)-6-(dimethylamino)hexan-2-yl] 1-benzothiophene-2-carboxylate (PubChem CID 97347782) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is [(2R)-6-(dimethylamino)hexan-2-yl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-6-(dimethylamino)hexan-2-yl] 1-benzothiophene-2-carboxylate
PubChem CID97347782
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name[(2R)-6-(dimethylamino)hexan-2-yl] 1-benzothiophene-2-carboxylate
SMILESC[C@H](CCCCN(C)C)OC(=O)c1cc2ccccc2s1
InChIInChI=1S/C17H23NO2S/c1-13(8-6-7-11-18(2)3)20-17(19)16-12-14-9-4-5-10-15(14)21-16/h4-5,9-10,12-13H,6-8,11H2,1-3H3/t13-/m1/s1
InChIKeyDKPGPWDJPMASKD-CYBMUJFWSA-N
XLogP4.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-6-(dimethylamino)hexan-2-yl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [(2R)-6-(dimethylamino)hexan-2-yl] 1-benzothiophene-2-carboxylate (CID 97347782) is [(2R)-6-(dimethylamino)hexan-2-yl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-6-(dimethylamino)hexan-2-yl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2R)-6-(dimethylamino)hexan-2-yl] 1-benzothiophene-2-carboxylate is C[C@H](CCCCN(C)C)OC(=O)c1cc2ccccc2s1.
What is the InChIKey of [(2R)-6-(dimethylamino)hexan-2-yl] 1-benzothiophene-2-carboxylate?
The InChIKey is DKPGPWDJPMASKD-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-13(8-6-7-11-18(2)3)20-17(19)16-12-14-9-4-5-10-15(14)21-16/h4-5,9-10,12-13H,6-8,11H2,1-3H3/t13-/m1/s1.
What are the key properties of [(2R)-6-(dimethylamino)hexan-2-yl] 1-benzothiophene-2-carboxylate?
[(2R)-6-(dimethylamino)hexan-2-yl] 1-benzothiophene-2-carboxylate has a molecular weight of 305.44 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-6-(dimethylamino)hexan-2-yl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 97347782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).