5-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]pentanoic acid

C24H23NO2S — CID 134129983

IUPAC5-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]pentanoic acid
SMILESO=C(O)CCCCNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1
InChIInChI=1S/C24H23NO2S/c26-23(27)10-3-4-13-25-16-21-15-20-8-5-9-22(24(20)28-21)19-12-11-17-6-1-2-7-18(17)14-19/h1-2,5-9,11-12,14-15,25H,3-4,10,13,16H2,(H,26,27)
InChIKeyQGXDQDJOTGQUGW-UHFFFAOYSA-N
MW389.52 g/mol
LogP6.07
Rot. Bonds8

About 5-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]pentanoic acid

5-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]pentanoic acid (PubChem CID 134129983) has the molecular formula C24H23NO2S and a molecular weight of 389.52 g/mol. Its IUPAC name is 5-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]pentanoic acid.

Molecular Properties

Compound Name5-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]pentanoic acid
PubChem CID134129983
Molecular FormulaC24H23NO2S
Molecular Weight389.52 g/mol
Exact Mass389.14
IUPAC Name5-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]pentanoic acid
SMILESO=C(O)CCCCNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1
InChIInChI=1S/C24H23NO2S/c26-23(27)10-3-4-13-25-16-21-15-20-8-5-9-22(24(20)28-21)19-12-11-17-6-1-2-7-18(17)14-19/h1-2,5-9,11-12,14-15,25H,3-4,10,13,16H2,(H,26,27)
InChIKeyQGXDQDJOTGQUGW-UHFFFAOYSA-N
XLogP6.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 56.07
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 5-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]pentanoic acid?
The IUPAC name of 5-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]pentanoic acid (CID 134129983) is 5-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]pentanoic acid.
What is the SMILES notation for 5-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]pentanoic acid?
The canonical SMILES for 5-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]pentanoic acid is O=C(O)CCCCNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1.
What is the InChIKey of 5-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]pentanoic acid?
The InChIKey is QGXDQDJOTGQUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO2S/c26-23(27)10-3-4-13-25-16-21-15-20-8-5-9-22(24(20)28-21)19-12-11-17-6-1-2-7-18(17)14-19/h1-2,5-9,11-12,14-15,25H,3-4,10,13,16H2,(H,26,27).
What are the key properties of 5-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]pentanoic acid?
5-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]pentanoic acid has a molecular weight of 389.52 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]pentanoic acid is sourced from PubChem (CID 134129983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).