2-[(6-amino-1-benzothiophen-3-yl)amino]acetic acid

C10H10N2O2S — CID 54472131

IUPAC2-[(6-amino-1-benzothiophen-3-yl)amino]acetic acid
SMILESNc1ccc2c(NCC(=O)O)csc2c1
InChIInChI=1S/C10H10N2O2S/c11-6-1-2-7-8(12-4-10(13)14)5-15-9(7)3-6/h1-3,5,12H,4,11H2,(H,13,14)
InChIKeyXJBUDBKUCDAFLD-UHFFFAOYSA-N
MW222.27 g/mol
LogP1.98
Rot. Bonds3

About 2-[(6-amino-1-benzothiophen-3-yl)amino]acetic acid

2-[(6-amino-1-benzothiophen-3-yl)amino]acetic acid (PubChem CID 54472131) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 2-[(6-amino-1-benzothiophen-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(6-amino-1-benzothiophen-3-yl)amino]acetic acid
PubChem CID54472131
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name2-[(6-amino-1-benzothiophen-3-yl)amino]acetic acid
SMILESNc1ccc2c(NCC(=O)O)csc2c1
InChIInChI=1S/C10H10N2O2S/c11-6-1-2-7-8(12-4-10(13)14)5-15-9(7)3-6/h1-3,5,12H,4,11H2,(H,13,14)
InChIKeyXJBUDBKUCDAFLD-UHFFFAOYSA-N
XLogP1.98
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1-benzothiophen-3-yl)amino]acetic acid?
The IUPAC name of 2-[(6-amino-1-benzothiophen-3-yl)amino]acetic acid (CID 54472131) is 2-[(6-amino-1-benzothiophen-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[(6-amino-1-benzothiophen-3-yl)amino]acetic acid?
The canonical SMILES for 2-[(6-amino-1-benzothiophen-3-yl)amino]acetic acid is Nc1ccc2c(NCC(=O)O)csc2c1.
What is the InChIKey of 2-[(6-amino-1-benzothiophen-3-yl)amino]acetic acid?
The InChIKey is XJBUDBKUCDAFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c11-6-1-2-7-8(12-4-10(13)14)5-15-9(7)3-6/h1-3,5,12H,4,11H2,(H,13,14).
What are the key properties of 2-[(6-amino-1-benzothiophen-3-yl)amino]acetic acid?
2-[(6-amino-1-benzothiophen-3-yl)amino]acetic acid has a molecular weight of 222.27 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1-benzothiophen-3-yl)amino]acetic acid is sourced from PubChem (CID 54472131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).