2-[2-ethyl-1-oxamoyl-3-[(3-thiophen-2-ylthiophen-2-yl)methyl]indolizin-8-yl]oxyacetic acid

C23H20N2O5S2 — CID 11798508

IUPAC2-[2-ethyl-1-oxamoyl-3-[(3-thiophen-2-ylthiophen-2-yl)methyl]indolizin-8-yl]oxyacetic acid
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1sccc1-c1cccs1
InChIInChI=1S/C23H20N2O5S2/c1-2-13-15(11-18-14(7-10-32-18)17-6-4-9-31-17)25-8-3-5-16(30-12-19(26)27)21(25)20(13)22(28)23(24)29/h3-10H,2,11-12H2,1H3,(H2,24,29)(H,26,27)
InChIKeyVXSBHXMAFOIQEL-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.01
Rot. Bonds9

About 2-[2-ethyl-1-oxamoyl-3-[(3-thiophen-2-ylthiophen-2-yl)methyl]indolizin-8-yl]oxyacetic acid

2-[2-ethyl-1-oxamoyl-3-[(3-thiophen-2-ylthiophen-2-yl)methyl]indolizin-8-yl]oxyacetic acid (PubChem CID 11798508) has the molecular formula C23H20N2O5S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[2-ethyl-1-oxamoyl-3-[(3-thiophen-2-ylthiophen-2-yl)methyl]indolizin-8-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-ethyl-1-oxamoyl-3-[(3-thiophen-2-ylthiophen-2-yl)methyl]indolizin-8-yl]oxyacetic acid
PubChem CID11798508
Molecular FormulaC23H20N2O5S2
Molecular Weight468.56 g/mol
Exact Mass468.08
IUPAC Name2-[2-ethyl-1-oxamoyl-3-[(3-thiophen-2-ylthiophen-2-yl)methyl]indolizin-8-yl]oxyacetic acid
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1sccc1-c1cccs1
InChIInChI=1S/C23H20N2O5S2/c1-2-13-15(11-18-14(7-10-32-18)17-6-4-9-31-17)25-8-3-5-16(30-12-19(26)27)21(25)20(13)22(28)23(24)29/h3-10H,2,11-12H2,1H3,(H2,24,29)(H,26,27)
InChIKeyVXSBHXMAFOIQEL-UHFFFAOYSA-N
XLogP4.01
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-1-oxamoyl-3-[(3-thiophen-2-ylthiophen-2-yl)methyl]indolizin-8-yl]oxyacetic acid?
The IUPAC name of 2-[2-ethyl-1-oxamoyl-3-[(3-thiophen-2-ylthiophen-2-yl)methyl]indolizin-8-yl]oxyacetic acid (CID 11798508) is 2-[2-ethyl-1-oxamoyl-3-[(3-thiophen-2-ylthiophen-2-yl)methyl]indolizin-8-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-ethyl-1-oxamoyl-3-[(3-thiophen-2-ylthiophen-2-yl)methyl]indolizin-8-yl]oxyacetic acid?
The canonical SMILES for 2-[2-ethyl-1-oxamoyl-3-[(3-thiophen-2-ylthiophen-2-yl)methyl]indolizin-8-yl]oxyacetic acid is CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1sccc1-c1cccs1.
What is the InChIKey of 2-[2-ethyl-1-oxamoyl-3-[(3-thiophen-2-ylthiophen-2-yl)methyl]indolizin-8-yl]oxyacetic acid?
The InChIKey is VXSBHXMAFOIQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S2/c1-2-13-15(11-18-14(7-10-32-18)17-6-4-9-31-17)25-8-3-5-16(30-12-19(26)27)21(25)20(13)22(28)23(24)29/h3-10H,2,11-12H2,1H3,(H2,24,29)(H,26,27).
What are the key properties of 2-[2-ethyl-1-oxamoyl-3-[(3-thiophen-2-ylthiophen-2-yl)methyl]indolizin-8-yl]oxyacetic acid?
2-[2-ethyl-1-oxamoyl-3-[(3-thiophen-2-ylthiophen-2-yl)methyl]indolizin-8-yl]oxyacetic acid has a molecular weight of 468.56 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-1-oxamoyl-3-[(3-thiophen-2-ylthiophen-2-yl)methyl]indolizin-8-yl]oxyacetic acid is sourced from PubChem (CID 11798508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).