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

C21H17NO2S — CID 134130316

IUPAC2-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid
SMILESO=C(O)CNCc1cc2cc(-c3ccc4ccccc4c3)ccc2s1
InChIInChI=1S/C21H17NO2S/c23-21(24)13-22-12-19-11-18-10-17(7-8-20(18)25-19)16-6-5-14-3-1-2-4-15(14)9-16/h1-11,22H,12-13H2,(H,23,24)
InChIKeyMBDKAWXFKIFHBK-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.90
Rot. Bonds5

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

2-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid (PubChem CID 134130316) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid
PubChem CID134130316
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name2-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid
SMILESO=C(O)CNCc1cc2cc(-c3ccc4ccccc4c3)ccc2s1
InChIInChI=1S/C21H17NO2S/c23-21(24)13-22-12-19-11-18-10-17(7-8-20(18)25-19)16-6-5-14-3-1-2-4-15(14)9-16/h1-11,22H,12-13H2,(H,23,24)
InChIKeyMBDKAWXFKIFHBK-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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Related Compounds

CID 11259583
CID 11259583
CID 124221654
CID 124221654
CID 23655689
CID 23655689
CID 134129958
CID 134129958
CID 134129983
CID 134129983
CID 134130023
CID 134130023
CID 134130066
CID 134130066
CID 134130111
CID 134130111
CID 134130150
CID 134130150
CID 134130169
CID 134130169
CID 134130192
CID 134130192
CID 134130519
CID 134130519

Frequently Asked Questions

What is the IUPAC name of 2-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid?
The IUPAC name of 2-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid (CID 134130316) is 2-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid.
What is the SMILES notation for 2-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid?
The canonical SMILES for 2-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid is O=C(O)CNCc1cc2cc(-c3ccc4ccccc4c3)ccc2s1.
What is the InChIKey of 2-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid?
The InChIKey is MBDKAWXFKIFHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S/c23-21(24)13-22-12-19-11-18-10-17(7-8-20(18)25-19)16-6-5-14-3-1-2-4-15(14)9-16/h1-11,22H,12-13H2,(H,23,24).
What are the key properties of 2-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid?
2-[(5-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-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]acetic acid is sourced from PubChem (CID 134130316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).