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

C21H17NO2S — CID 134130111

IUPAC2-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid
SMILESO=C(O)CNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1
InChIInChI=1S/C21H17NO2S/c23-20(24)13-22-12-18-11-17-6-3-7-19(21(17)25-18)16-9-8-14-4-1-2-5-15(14)10-16/h1-11,22H,12-13H2,(H,23,24)
InChIKeyZGQKGNHYZYGEGZ-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.90
Rot. Bonds5

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

2-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid (PubChem CID 134130111) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid.

Molecular Properties

Compound Name2-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid
PubChem CID134130111
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name2-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid
SMILESO=C(O)CNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1
InChIInChI=1S/C21H17NO2S/c23-20(24)13-22-12-18-11-17-6-3-7-19(21(17)25-18)16-9-8-14-4-1-2-5-15(14)10-16/h1-11,22H,12-13H2,(H,23,24)
InChIKeyZGQKGNHYZYGEGZ-UHFFFAOYSA-N
XLogP4.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid?
The IUPAC name of 2-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid (CID 134130111) is 2-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid.
What is the SMILES notation for 2-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid?
The canonical SMILES for 2-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid is O=C(O)CNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1.
What is the InChIKey of 2-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid?
The InChIKey is ZGQKGNHYZYGEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S/c23-20(24)13-22-12-18-11-17-6-3-7-19(21(17)25-18)16-9-8-14-4-1-2-5-15(14)10-16/h1-11,22H,12-13H2,(H,23,24).
What are the key properties of 2-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid?
2-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid has a molecular weight of 347.44 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid is sourced from PubChem (CID 134130111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).