3-[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid

C22H19NO2S — CID 134130546

IUPAC3-[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cc2c(-c3ccc4ccccc4c3)cccc2s1
InChIInChI=1S/C22H19NO2S/c24-22(25)10-11-23-14-18-13-20-19(6-3-7-21(20)26-18)17-9-8-15-4-1-2-5-16(15)12-17/h1-9,12-13,23H,10-11,14H2,(H,24,25)
InChIKeyJGCAWTYGXUDFDL-UHFFFAOYSA-N
MW361.47 g/mol
LogP5.29
Rot. Bonds6

About 3-[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid

3-[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid (PubChem CID 134130546) has the molecular formula C22H19NO2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid
PubChem CID134130546
Molecular FormulaC22H19NO2S
Molecular Weight361.47 g/mol
Exact Mass361.11
IUPAC Name3-[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cc2c(-c3ccc4ccccc4c3)cccc2s1
InChIInChI=1S/C22H19NO2S/c24-22(25)10-11-23-14-18-13-20-19(6-3-7-21(20)26-18)17-9-8-15-4-1-2-5-16(15)12-17/h1-9,12-13,23H,10-11,14H2,(H,24,25)
InChIKeyJGCAWTYGXUDFDL-UHFFFAOYSA-N
XLogP5.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.29
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 3-[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid (CID 134130546) is 3-[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid is O=C(O)CCNCc1cc2c(-c3ccc4ccccc4c3)cccc2s1.
What is the InChIKey of 3-[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid?
The InChIKey is JGCAWTYGXUDFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO2S/c24-22(25)10-11-23-14-18-13-20-19(6-3-7-21(20)26-18)17-9-8-15-4-1-2-5-16(15)12-17/h1-9,12-13,23H,10-11,14H2,(H,24,25).
What are the key properties of 3-[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid?
3-[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid has a molecular weight of 361.47 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid is sourced from PubChem (CID 134130546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).