2-[[7-(1-benzothiophen-3-yl)-6-hydroxyquinoxaline-5-carbonyl]-ethylamino]acetic acid

C21H17N3O4S — CID 136500377

IUPAC2-[[7-(1-benzothiophen-3-yl)-6-hydroxyquinoxaline-5-carbonyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1c(O)c(-c2csc3ccccc23)cc2nccnc12
InChIInChI=1S/C21H17N3O4S/c1-2-24(10-17(25)26)21(28)18-19-15(22-7-8-23-19)9-13(20(18)27)14-11-29-16-6-4-3-5-12(14)16/h3-9,11,27H,2,10H2,1H3,(H,25,26)
InChIKeyWSHNWNRNHSVXSN-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.76
Rot. Bonds5

About 2-[[7-(1-benzothiophen-3-yl)-6-hydroxyquinoxaline-5-carbonyl]-ethylamino]acetic acid

2-[[7-(1-benzothiophen-3-yl)-6-hydroxyquinoxaline-5-carbonyl]-ethylamino]acetic acid (PubChem CID 136500377) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[[7-(1-benzothiophen-3-yl)-6-hydroxyquinoxaline-5-carbonyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[7-(1-benzothiophen-3-yl)-6-hydroxyquinoxaline-5-carbonyl]-ethylamino]acetic acid
PubChem CID136500377
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name2-[[7-(1-benzothiophen-3-yl)-6-hydroxyquinoxaline-5-carbonyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1c(O)c(-c2csc3ccccc23)cc2nccnc12
InChIInChI=1S/C21H17N3O4S/c1-2-24(10-17(25)26)21(28)18-19-15(22-7-8-23-19)9-13(20(18)27)14-11-29-16-6-4-3-5-12(14)16/h3-9,11,27H,2,10H2,1H3,(H,25,26)
InChIKeyWSHNWNRNHSVXSN-UHFFFAOYSA-N
XLogP3.76
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(1-benzothiophen-3-yl)-6-hydroxyquinoxaline-5-carbonyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[7-(1-benzothiophen-3-yl)-6-hydroxyquinoxaline-5-carbonyl]-ethylamino]acetic acid (CID 136500377) is 2-[[7-(1-benzothiophen-3-yl)-6-hydroxyquinoxaline-5-carbonyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[7-(1-benzothiophen-3-yl)-6-hydroxyquinoxaline-5-carbonyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[7-(1-benzothiophen-3-yl)-6-hydroxyquinoxaline-5-carbonyl]-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)c1c(O)c(-c2csc3ccccc23)cc2nccnc12.
What is the InChIKey of 2-[[7-(1-benzothiophen-3-yl)-6-hydroxyquinoxaline-5-carbonyl]-ethylamino]acetic acid?
The InChIKey is WSHNWNRNHSVXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-2-24(10-17(25)26)21(28)18-19-15(22-7-8-23-19)9-13(20(18)27)14-11-29-16-6-4-3-5-12(14)16/h3-9,11,27H,2,10H2,1H3,(H,25,26).
What are the key properties of 2-[[7-(1-benzothiophen-3-yl)-6-hydroxyquinoxaline-5-carbonyl]-ethylamino]acetic acid?
2-[[7-(1-benzothiophen-3-yl)-6-hydroxyquinoxaline-5-carbonyl]-ethylamino]acetic acid has a molecular weight of 407.45 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(1-benzothiophen-3-yl)-6-hydroxyquinoxaline-5-carbonyl]-ethylamino]acetic acid is sourced from PubChem (CID 136500377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).