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

C11H12BNO4S — CID 23655689

IUPAC2-[(2-borono-1-benzothiophen-5-yl)methylamino]acetic acid
SMILESO=C(O)CNCc1ccc2sc(B(O)O)cc2c1
InChIInChI=1S/C11H12BNO4S/c14-11(15)6-13-5-7-1-2-9-8(3-7)4-10(18-9)12(16)17/h1-4,13,16-17H,5-6H2,(H,14,15)
InChIKeyVRCPBICEVAIMRL-UHFFFAOYSA-N
MW265.10 g/mol
LogP-0.24
Rot. Bonds5

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

2-[(2-borono-1-benzothiophen-5-yl)methylamino]acetic acid (PubChem CID 23655689) has the molecular formula C11H12BNO4S and a molecular weight of 265.10 g/mol. Its IUPAC name is 2-[(2-borono-1-benzothiophen-5-yl)methylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-borono-1-benzothiophen-5-yl)methylamino]acetic acid
PubChem CID23655689
Molecular FormulaC11H12BNO4S
Molecular Weight265.10 g/mol
Exact Mass265.06
IUPAC Name2-[(2-borono-1-benzothiophen-5-yl)methylamino]acetic acid
SMILESO=C(O)CNCc1ccc2sc(B(O)O)cc2c1
InChIInChI=1S/C11H12BNO4S/c14-11(15)6-13-5-7-1-2-9-8(3-7)4-10(18-9)12(16)17/h1-4,13,16-17H,5-6H2,(H,14,15)
InChIKeyVRCPBICEVAIMRL-UHFFFAOYSA-N
XLogP-0.24
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.10
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-borono-1-benzothiophen-5-yl)methylamino]acetic acid?
The IUPAC name of 2-[(2-borono-1-benzothiophen-5-yl)methylamino]acetic acid (CID 23655689) is 2-[(2-borono-1-benzothiophen-5-yl)methylamino]acetic acid.
What is the SMILES notation for 2-[(2-borono-1-benzothiophen-5-yl)methylamino]acetic acid?
The canonical SMILES for 2-[(2-borono-1-benzothiophen-5-yl)methylamino]acetic acid is O=C(O)CNCc1ccc2sc(B(O)O)cc2c1.
What is the InChIKey of 2-[(2-borono-1-benzothiophen-5-yl)methylamino]acetic acid?
The InChIKey is VRCPBICEVAIMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BNO4S/c14-11(15)6-13-5-7-1-2-9-8(3-7)4-10(18-9)12(16)17/h1-4,13,16-17H,5-6H2,(H,14,15).
What are the key properties of 2-[(2-borono-1-benzothiophen-5-yl)methylamino]acetic acid?
2-[(2-borono-1-benzothiophen-5-yl)methylamino]acetic acid has a molecular weight of 265.10 g/mol, XLogP of -0.24, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-borono-1-benzothiophen-5-yl)methylamino]acetic acid is sourced from PubChem (CID 23655689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).