3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)cyclohexane-1-carboxylic acid

C16H21NO2S — CID 79221279

IUPAC3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NCC2CSc3ccccc32)C1
InChIInChI=1S/C16H21NO2S/c18-16(19)11-4-3-5-13(8-11)17-9-12-10-20-15-7-2-1-6-14(12)15/h1-2,6-7,11-13,17H,3-5,8-10H2,(H,18,19)
InChIKeyGRYASVKXKXLTKZ-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.11
Rot. Bonds4

About 3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)cyclohexane-1-carboxylic acid

3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)cyclohexane-1-carboxylic acid (PubChem CID 79221279) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)cyclohexane-1-carboxylic acid
PubChem CID79221279
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NCC2CSc3ccccc32)C1
InChIInChI=1S/C16H21NO2S/c18-16(19)11-4-3-5-13(8-11)17-9-12-10-20-15-7-2-1-6-14(12)15/h1-2,6-7,11-13,17H,3-5,8-10H2,(H,18,19)
InChIKeyGRYASVKXKXLTKZ-UHFFFAOYSA-N
XLogP3.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine
CID 79213522
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-propylcyclohexan-1-amine
CID 79221621
1-(3-chlorocyclohexyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine
CID 106122919
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylcycloheptan-1-amine
CID 79220706
4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid
CID 79221635
[1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)-4-methylcyclohexyl]methanol
CID 79220776
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 66408469
2-cyclobutyl-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine
CID 113478802
1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 79220843
4-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 79214122
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-2-amine
CID 79212606

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)cyclohexane-1-carboxylic acid (CID 79221279) is 3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(NCC2CSc3ccccc32)C1.
What is the InChIKey of 3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)cyclohexane-1-carboxylic acid?
The InChIKey is GRYASVKXKXLTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c18-16(19)11-4-3-5-13(8-11)17-9-12-10-20-15-7-2-1-6-14(12)15/h1-2,6-7,11-13,17H,3-5,8-10H2,(H,18,19).
What are the key properties of 3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)cyclohexane-1-carboxylic acid?
3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)cyclohexane-1-carboxylic acid has a molecular weight of 291.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79221279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).