2-methyl-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid

C23H21NO2S — CID 134130192

IUPAC2-methyl-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid
SMILESCC(CNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1)C(=O)O
InChIInChI=1S/C23H21NO2S/c1-15(23(25)26)13-24-14-20-12-19-7-4-8-21(22(19)27-20)18-10-9-16-5-2-3-6-17(16)11-18/h2-12,15,24H,13-14H2,1H3,(H,25,26)
InChIKeySQLOOEOVGCQUCF-UHFFFAOYSA-N
MW375.49 g/mol
LogP5.53
Rot. Bonds6

About 2-methyl-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid

2-methyl-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid (PubChem CID 134130192) has the molecular formula C23H21NO2S and a molecular weight of 375.49 g/mol. Its IUPAC name is 2-methyl-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid
PubChem CID134130192
Molecular FormulaC23H21NO2S
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC Name2-methyl-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid
SMILESCC(CNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1)C(=O)O
InChIInChI=1S/C23H21NO2S/c1-15(23(25)26)13-24-14-20-12-19-7-4-8-21(22(19)27-20)18-10-9-16-5-2-3-6-17(16)11-18/h2-12,15,24H,13-14H2,1H3,(H,25,26)
InChIKeySQLOOEOVGCQUCF-UHFFFAOYSA-N
XLogP5.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid (CID 134130192) is 2-methyl-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid is CC(CNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1)C(=O)O.
What is the InChIKey of 2-methyl-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid?
The InChIKey is SQLOOEOVGCQUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2S/c1-15(23(25)26)13-24-14-20-12-19-7-4-8-21(22(19)27-20)18-10-9-16-5-2-3-6-17(16)11-18/h2-12,15,24H,13-14H2,1H3,(H,25,26).
What are the key properties of 2-methyl-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid?
2-methyl-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid has a molecular weight of 375.49 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid is sourced from PubChem (CID 134130192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).