4-[[7-(3-methylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid

C20H21NO2S — CID 134130131

IUPAC4-[[7-(3-methylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid
SMILESCc1cccc(-c2cccc3cc(CNCCCC(=O)O)sc23)c1
InChIInChI=1S/C20H21NO2S/c1-14-5-2-6-15(11-14)18-8-3-7-16-12-17(24-20(16)18)13-21-10-4-9-19(22)23/h2-3,5-8,11-12,21H,4,9-10,13H2,1H3,(H,22,23)
InChIKeySHVMBRVYEJSEHX-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.83
Rot. Bonds7

About 4-[[7-(3-methylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid

4-[[7-(3-methylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid (PubChem CID 134130131) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is 4-[[7-(3-methylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[7-(3-methylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid
PubChem CID134130131
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name4-[[7-(3-methylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid
SMILESCc1cccc(-c2cccc3cc(CNCCCC(=O)O)sc23)c1
InChIInChI=1S/C20H21NO2S/c1-14-5-2-6-15(11-14)18-8-3-7-16-12-17(24-20(16)18)13-21-10-4-9-19(22)23/h2-3,5-8,11-12,21H,4,9-10,13H2,1H3,(H,22,23)
InChIKeySHVMBRVYEJSEHX-UHFFFAOYSA-N
XLogP4.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.83
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-(3-methylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid?
The IUPAC name of 4-[[7-(3-methylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid (CID 134130131) is 4-[[7-(3-methylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid.
What is the SMILES notation for 4-[[7-(3-methylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid?
The canonical SMILES for 4-[[7-(3-methylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid is Cc1cccc(-c2cccc3cc(CNCCCC(=O)O)sc23)c1.
What is the InChIKey of 4-[[7-(3-methylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid?
The InChIKey is SHVMBRVYEJSEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-14-5-2-6-15(11-14)18-8-3-7-16-12-17(24-20(16)18)13-21-10-4-9-19(22)23/h2-3,5-8,11-12,21H,4,9-10,13H2,1H3,(H,22,23).
What are the key properties of 4-[[7-(3-methylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid?
4-[[7-(3-methylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid has a molecular weight of 339.46 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(3-methylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid is sourced from PubChem (CID 134130131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).