2-(ethylamino)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid

C13H19NO2S — CID 83985464

IUPAC2-(ethylamino)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid
SMILESCCNC(Cc1cc2c(s1)CCCC2)C(=O)O
InChIInChI=1S/C13H19NO2S/c1-2-14-11(13(15)16)8-10-7-9-5-3-4-6-12(9)17-10/h7,11,14H,2-6,8H2,1H3,(H,15,16)
InChIKeyLEHHUCGLGZNRQR-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.23
Rot. Bonds5

About 2-(ethylamino)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid

2-(ethylamino)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid (PubChem CID 83985464) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(ethylamino)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid
PubChem CID83985464
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-(ethylamino)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid
SMILESCCNC(Cc1cc2c(s1)CCCC2)C(=O)O
InChIInChI=1S/C13H19NO2S/c1-2-14-11(13(15)16)8-10-7-9-5-3-4-6-12(9)17-10/h7,11,14H,2-6,8H2,1H3,(H,15,16)
InChIKeyLEHHUCGLGZNRQR-UHFFFAOYSA-N
XLogP2.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)propan-2-ol
CID 83675076
2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanoic acid
CID 43630338
N-ethyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 39903793
3-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-methylpropanamide
CID 62728528
4-hydroxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)butanoic acid
CID 61243999
1-cyclopropyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 167637225
(2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 119367305
4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-2-methylbutanoic acid
CID 80537337
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
N-[cyclopentyl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine
CID 115778778
N-ethyl-3-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)butan-1-amine
CID 115781972
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-methylpentan-2-amine
CID 61208159

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid?
The IUPAC name of 2-(ethylamino)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid (CID 83985464) is 2-(ethylamino)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid.
What is the SMILES notation for 2-(ethylamino)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid?
The canonical SMILES for 2-(ethylamino)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid is CCNC(Cc1cc2c(s1)CCCC2)C(=O)O.
What is the InChIKey of 2-(ethylamino)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid?
The InChIKey is LEHHUCGLGZNRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-2-14-11(13(15)16)8-10-7-9-5-3-4-6-12(9)17-10/h7,11,14H,2-6,8H2,1H3,(H,15,16).
What are the key properties of 2-(ethylamino)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid?
2-(ethylamino)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid has a molecular weight of 253.37 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanoic acid is sourced from PubChem (CID 83985464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).