4-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]butanoic acid

C23H21NO2S — CID 134131071

IUPAC4-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1cc2cc(-c3ccc4ccccc4c3)ccc2s1
InChIInChI=1S/C23H21NO2S/c25-23(26)6-3-11-24-15-21-14-20-13-19(9-10-22(20)27-21)18-8-7-16-4-1-2-5-17(16)12-18/h1-2,4-5,7-10,12-14,24H,3,6,11,15H2,(H,25,26)
InChIKeyYWCXAQVRBWFDCR-UHFFFAOYSA-N
MW375.49 g/mol
LogP5.68
Rot. Bonds7

About 4-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]butanoic acid

4-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]butanoic acid (PubChem CID 134131071) has the molecular formula C23H21NO2S and a molecular weight of 375.49 g/mol. Its IUPAC name is 4-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]butanoic acid
PubChem CID134131071
Molecular FormulaC23H21NO2S
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC Name4-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1cc2cc(-c3ccc4ccccc4c3)ccc2s1
InChIInChI=1S/C23H21NO2S/c25-23(26)6-3-11-24-15-21-14-20-13-19(9-10-22(20)27-21)18-8-7-16-4-1-2-5-17(16)12-18/h1-2,4-5,7-10,12-14,24H,3,6,11,15H2,(H,25,26)
InChIKeyYWCXAQVRBWFDCR-UHFFFAOYSA-N
XLogP5.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.68
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-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]butanoic acid (CID 134131071) is 4-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]butanoic acid is O=C(O)CCCNCc1cc2cc(-c3ccc4ccccc4c3)ccc2s1.
What is the InChIKey of 4-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]butanoic acid?
The InChIKey is YWCXAQVRBWFDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2S/c25-23(26)6-3-11-24-15-21-14-20-13-19(9-10-22(20)27-21)18-8-7-16-4-1-2-5-17(16)12-18/h1-2,4-5,7-10,12-14,24H,3,6,11,15H2,(H,25,26).
What are the key properties of 4-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]butanoic acid?
4-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]butanoic acid has a molecular weight of 375.49 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]butanoic acid is sourced from PubChem (CID 134131071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).