2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-ethylamino]acetic acid

C13H11Cl2NO3S — CID 61021883

IUPAC2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C13H11Cl2NO3S/c1-2-16(6-10(17)18)13(19)12-11(15)8-4-3-7(14)5-9(8)20-12/h3-5H,2,6H2,1H3,(H,17,18)
InChIKeyPGYOAJCSCAJIGS-UHFFFAOYSA-N
MW332.21 g/mol
LogP3.75
Rot. Bonds4

About 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-ethylamino]acetic acid

2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-ethylamino]acetic acid (PubChem CID 61021883) has the molecular formula C13H11Cl2NO3S and a molecular weight of 332.21 g/mol. Its IUPAC name is 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-ethylamino]acetic acid
PubChem CID61021883
Molecular FormulaC13H11Cl2NO3S
Molecular Weight332.21 g/mol
Exact Mass330.98
IUPAC Name2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C13H11Cl2NO3S/c1-2-16(6-10(17)18)13(19)12-11(15)8-4-3-7(14)5-9(8)20-12/h3-5H,2,6H2,1H3,(H,17,18)
InChIKeyPGYOAJCSCAJIGS-UHFFFAOYSA-N
XLogP3.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-ethylamino]acetic acid?
The IUPAC name of 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-ethylamino]acetic acid (CID 61021883) is 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-ethylamino]acetic acid.
What is the SMILES notation for 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-ethylamino]acetic acid?
The canonical SMILES for 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-ethylamino]acetic acid?
The InChIKey is PGYOAJCSCAJIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO3S/c1-2-16(6-10(17)18)13(19)12-11(15)8-4-3-7(14)5-9(8)20-12/h3-5H,2,6H2,1H3,(H,17,18).
What are the key properties of 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-ethylamino]acetic acid?
2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-ethylamino]acetic acid has a molecular weight of 332.21 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-ethylamino]acetic acid is sourced from PubChem (CID 61021883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).