2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetic acid

C11H8ClNO3S — CID 694661

IUPAC2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C11H8ClNO3S/c12-9-6-3-1-2-4-7(6)17-10(9)11(16)13-5-8(14)15/h1-4H,5H2,(H,13,16)(H,14,15)
InChIKeyLLLITEMJLQKDAX-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.37
Rot. Bonds3

About 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetic acid

2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetic acid (PubChem CID 694661) has the molecular formula C11H8ClNO3S and a molecular weight of 269.71 g/mol. Its IUPAC name is 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetic acid
PubChem CID694661
Molecular FormulaC11H8ClNO3S
Molecular Weight269.71 g/mol
Exact Mass268.99
IUPAC Name2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C11H8ClNO3S/c12-9-6-3-1-2-4-7(6)17-10(9)11(16)13-5-8(14)15/h1-4H,5H2,(H,13,16)(H,14,15)
InChIKeyLLLITEMJLQKDAX-UHFFFAOYSA-N
XLogP2.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetic acid (CID 694661) is 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetic acid is O=C(O)CNC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetic acid?
The InChIKey is LLLITEMJLQKDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO3S/c12-9-6-3-1-2-4-7(6)17-10(9)11(16)13-5-8(14)15/h1-4H,5H2,(H,13,16)(H,14,15).
What are the key properties of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetic acid?
2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetic acid has a molecular weight of 269.71 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 694661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).