ethyl 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoate

C15H21NO2S — CID 79220941

IUPACethyl 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoate
SMILESCCOC(=O)CCCNCC1CSc2ccccc21
InChIInChI=1S/C15H21NO2S/c1-2-18-15(17)8-5-9-16-10-12-11-19-14-7-4-3-6-13(12)14/h3-4,6-7,12,16H,2,5,8-11H2,1H3
InChIKeyQISBEQPKYTXIPY-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.81
Rot. Bonds7

About ethyl 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoate

ethyl 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoate (PubChem CID 79220941) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is ethyl 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoate
PubChem CID79220941
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Nameethyl 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoate
SMILESCCOC(=O)CCCNCC1CSc2ccccc21
InChIInChI=1S/C15H21NO2S/c1-2-18-15(17)8-5-9-16-10-12-11-19-14-7-4-3-6-13(12)14/h3-4,6-7,12,16H,2,5,8-11H2,1H3
InChIKeyQISBEQPKYTXIPY-UHFFFAOYSA-N
XLogP2.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid
CID 79221635
ethyl 2-(2,3-dihydro-1-benzothiophen-3-yl)acetate
CID 19081469
ethyl 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanoate
CID 79220753
3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-1-ol
CID 79220922
N-butan-2-yl-3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propanamide
CID 79221235
3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)-2,2-dimethylpropanamide
CID 114167217
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methylhexan-1-amine
CID 113287462
1-cyclopropyl-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine
CID 79213522
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethoxymethanamine
CID 79221788
ethyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate
CID 79220875
3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine
CID 79226615
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 114536426

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoate?
The IUPAC name of ethyl 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoate (CID 79220941) is ethyl 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoate.
What is the SMILES notation for ethyl 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoate?
The canonical SMILES for ethyl 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoate is CCOC(=O)CCCNCC1CSc2ccccc21.
What is the InChIKey of ethyl 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoate?
The InChIKey is QISBEQPKYTXIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-2-18-15(17)8-5-9-16-10-12-11-19-14-7-4-3-6-13(12)14/h3-4,6-7,12,16H,2,5,8-11H2,1H3.
What are the key properties of ethyl 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoate?
ethyl 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoate has a molecular weight of 279.41 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoate is sourced from PubChem (CID 79220941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).