3-[5-[3-[5-(2-carboxyethyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoic acid

C26H20N2O4S2 — CID 10206548

IUPAC3-[5-[3-[5-(2-carboxyethyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2nc3cc4ccccc4cc3nc2-c2ccc(CCC(=O)O)s2)s1
InChIInChI=1S/C26H20N2O4S2/c29-23(30)11-7-17-5-9-21(33-17)25-26(22-10-6-18(34-22)8-12-24(31)32)28-20-14-16-4-2-1-3-15(16)13-19(20)27-25/h1-6,9-10,13-14H,7-8,11-12H2,(H,29,30)(H,31,32)
InChIKeyYXYLSGIDXPMVNW-UHFFFAOYSA-N
MW488.59 g/mol
LogP6.27
Rot. Bonds8

About 3-[5-[3-[5-(2-carboxyethyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoic acid

3-[5-[3-[5-(2-carboxyethyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoic acid (PubChem CID 10206548) has the molecular formula C26H20N2O4S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 3-[5-[3-[5-(2-carboxyethyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[3-[5-(2-carboxyethyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoic acid
PubChem CID10206548
Molecular FormulaC26H20N2O4S2
Molecular Weight488.59 g/mol
Exact Mass488.09
IUPAC Name3-[5-[3-[5-(2-carboxyethyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2nc3cc4ccccc4cc3nc2-c2ccc(CCC(=O)O)s2)s1
InChIInChI=1S/C26H20N2O4S2/c29-23(30)11-7-17-5-9-21(33-17)25-26(22-10-6-18(34-22)8-12-24(31)32)28-20-14-16-4-2-1-3-15(16)13-19(20)27-25/h1-6,9-10,13-14H,7-8,11-12H2,(H,29,30)(H,31,32)
InChIKeyYXYLSGIDXPMVNW-UHFFFAOYSA-N
XLogP6.27
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[5-(2-carboxyethyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoic acid?
The IUPAC name of 3-[5-[3-[5-(2-carboxyethyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoic acid (CID 10206548) is 3-[5-[3-[5-(2-carboxyethyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[3-[5-(2-carboxyethyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[3-[5-(2-carboxyethyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2nc3cc4ccccc4cc3nc2-c2ccc(CCC(=O)O)s2)s1.
What is the InChIKey of 3-[5-[3-[5-(2-carboxyethyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoic acid?
The InChIKey is YXYLSGIDXPMVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4S2/c29-23(30)11-7-17-5-9-21(33-17)25-26(22-10-6-18(34-22)8-12-24(31)32)28-20-14-16-4-2-1-3-15(16)13-19(20)27-25/h1-6,9-10,13-14H,7-8,11-12H2,(H,29,30)(H,31,32).
What are the key properties of 3-[5-[3-[5-(2-carboxyethyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoic acid?
3-[5-[3-[5-(2-carboxyethyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoic acid has a molecular weight of 488.59 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[5-(2-carboxyethyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoic acid is sourced from PubChem (CID 10206548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).