3-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid

C22H19NO2S — CID 134130519

IUPAC3-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cc2cc(-c3ccc4ccccc4c3)ccc2s1
InChIInChI=1S/C22H19NO2S/c24-22(25)9-10-23-14-20-13-19-12-18(7-8-21(19)26-20)17-6-5-15-3-1-2-4-16(15)11-17/h1-8,11-13,23H,9-10,14H2,(H,24,25)
InChIKeyCYBKDJDKNIZVAE-UHFFFAOYSA-N
MW361.47 g/mol
LogP5.29
Rot. Bonds6

About 3-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid

3-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid (PubChem CID 134130519) has the molecular formula C22H19NO2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid
PubChem CID134130519
Molecular FormulaC22H19NO2S
Molecular Weight361.47 g/mol
Exact Mass361.11
IUPAC Name3-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cc2cc(-c3ccc4ccccc4c3)ccc2s1
InChIInChI=1S/C22H19NO2S/c24-22(25)9-10-23-14-20-13-19-12-18(7-8-21(19)26-20)17-6-5-15-3-1-2-4-16(15)11-17/h1-8,11-13,23H,9-10,14H2,(H,24,25)
InChIKeyCYBKDJDKNIZVAE-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-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid (CID 134130519) is 3-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid is O=C(O)CCNCc1cc2cc(-c3ccc4ccccc4c3)ccc2s1.
What is the InChIKey of 3-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid?
The InChIKey is CYBKDJDKNIZVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO2S/c24-22(25)9-10-23-14-20-13-19-12-18(7-8-21(19)26-20)17-6-5-15-3-1-2-4-16(15)11-17/h1-8,11-13,23H,9-10,14H2,(H,24,25).
What are the key properties of 3-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid?
3-[(5-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-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid is sourced from PubChem (CID 134130519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).