ethyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate

C13H17NO2S — CID 79220875

IUPACethyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate
SMILESCCOC(=O)C(N)CC1CSc2ccccc21
InChIInChI=1S/C13H17NO2S/c1-2-16-13(15)11(14)7-9-8-17-12-6-4-3-5-10(9)12/h3-6,9,11H,2,7-8,14H2,1H3
InChIKeyTVEWTKXITNMGHR-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.16
Rot. Bonds4

About ethyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate

ethyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate (PubChem CID 79220875) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is ethyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate
PubChem CID79220875
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Nameethyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate
SMILESCCOC(=O)C(N)CC1CSc2ccccc21
InChIInChI=1S/C13H17NO2S/c1-2-16-13(15)11(14)7-9-8-17-12-6-4-3-5-10(9)12/h3-6,9,11H,2,7-8,14H2,1H3
InChIKeyTVEWTKXITNMGHR-UHFFFAOYSA-N
XLogP2.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate
CID 83226235
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-yl)-2-methyl-1-phenylpropan-1-one
CID 104844996
ethyl 2-[cyclopropyl(2,3-dihydro-1-benzothiophen-3-ylmethyl)amino]acetate
CID 79221523
ethyl 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoate
CID 79220941
(2S)-2-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-3-methylbutanoic acid
CID 114189309
2-benzyl-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
CID 79214428
3-(2,3-dihydro-1-benzothiophen-3-yl)-2-(3-methylphenyl)propanoic acid
CID 79431572
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethoxymethanamine
CID 79221788
ethyl 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxylate
CID 79214896
3-(3-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene
CID 79220831

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate?
The IUPAC name of ethyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate (CID 79220875) is ethyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate is CCOC(=O)C(N)CC1CSc2ccccc21.
What is the InChIKey of ethyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate?
The InChIKey is TVEWTKXITNMGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-2-16-13(15)11(14)7-9-8-17-12-6-4-3-5-10(9)12/h3-6,9,11H,2,7-8,14H2,1H3.
What are the key properties of ethyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate?
ethyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate has a molecular weight of 251.35 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate is sourced from PubChem (CID 79220875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).