4-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid

C21H23NO2S — CID 134130622

IUPAC4-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid
SMILESCCc1ccccc1-c1cccc2cc(CNCCCC(=O)O)sc12
InChIInChI=1S/C21H23NO2S/c1-2-15-7-3-4-9-18(15)19-10-5-8-16-13-17(25-21(16)19)14-22-12-6-11-20(23)24/h3-5,7-10,13,22H,2,6,11-12,14H2,1H3,(H,23,24)
InChIKeySSFAGLSGBSHBQL-UHFFFAOYSA-N
MW353.49 g/mol
LogP5.09
Rot. Bonds8

About 4-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid

4-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid (PubChem CID 134130622) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 4-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid
PubChem CID134130622
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Name4-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid
SMILESCCc1ccccc1-c1cccc2cc(CNCCCC(=O)O)sc12
InChIInChI=1S/C21H23NO2S/c1-2-15-7-3-4-9-18(15)19-10-5-8-16-13-17(25-21(16)19)14-22-12-6-11-20(23)24/h3-5,7-10,13,22H,2,6,11-12,14H2,1H3,(H,23,24)
InChIKeySSFAGLSGBSHBQL-UHFFFAOYSA-N
XLogP5.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.49
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid?
The IUPAC name of 4-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid (CID 134130622) is 4-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid.
What is the SMILES notation for 4-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid?
The canonical SMILES for 4-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid is CCc1ccccc1-c1cccc2cc(CNCCCC(=O)O)sc12.
What is the InChIKey of 4-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid?
The InChIKey is SSFAGLSGBSHBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S/c1-2-15-7-3-4-9-18(15)19-10-5-8-16-13-17(25-21(16)19)14-22-12-6-11-20(23)24/h3-5,7-10,13,22H,2,6,11-12,14H2,1H3,(H,23,24).
What are the key properties of 4-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid?
4-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid has a molecular weight of 353.49 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid is sourced from PubChem (CID 134130622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).