(2-oxo-2-thiophen-2-ylethyl) 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate

C29H22N2O3S — CID 23915911

IUPAC(2-oxo-2-thiophen-2-ylethyl) 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
SMILESCc1ccc(-c2nc3ccc(C(=O)OCC(=O)c4cccs4)cc3nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C29H22N2O3S/c1-18-5-9-20(10-6-18)27-28(21-11-7-19(2)8-12-21)31-24-16-22(13-14-23(24)30-27)29(33)34-17-25(32)26-4-3-15-35-26/h3-16H,17H2,1-2H3
InChIKeyOUZXFOBUOXDWBM-UHFFFAOYSA-N
MW478.57 g/mol
LogP6.68
Rot. Bonds6

About (2-oxo-2-thiophen-2-ylethyl) 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate

(2-oxo-2-thiophen-2-ylethyl) 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate (PubChem CID 23915911) has the molecular formula C29H22N2O3S and a molecular weight of 478.57 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
PubChem CID23915911
Molecular FormulaC29H22N2O3S
Molecular Weight478.57 g/mol
Exact Mass478.14
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
SMILESCc1ccc(-c2nc3ccc(C(=O)OCC(=O)c4cccs4)cc3nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C29H22N2O3S/c1-18-5-9-20(10-6-18)27-28(21-11-7-19(2)8-12-21)31-24-16-22(13-14-23(24)30-27)29(33)34-17-25(32)26-4-3-15-35-26/h3-16H,17H2,1-2H3
InChIKeyOUZXFOBUOXDWBM-UHFFFAOYSA-N
XLogP6.68
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate (CID 23915911) is (2-oxo-2-thiophen-2-ylethyl) 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate is Cc1ccc(-c2nc3ccc(C(=O)OCC(=O)c4cccs4)cc3nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate?
The InChIKey is OUZXFOBUOXDWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O3S/c1-18-5-9-20(10-6-18)27-28(21-11-7-19(2)8-12-21)31-24-16-22(13-14-23(24)30-27)29(33)34-17-25(32)26-4-3-15-35-26/h3-16H,17H2,1-2H3.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate?
(2-oxo-2-thiophen-2-ylethyl) 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate has a molecular weight of 478.57 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate is sourced from PubChem (CID 23915911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).