(2-oxo-2-thiophen-2-ylethyl) 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate

C25H16N2O5S — CID 1280572

IUPAC(2-oxo-2-thiophen-2-ylethyl) 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
SMILESCc1nc2ccccc2c2c1C(=O)N(c1ccc(C(=O)OCC(=O)c3cccs3)cc1)C2=O
InChIInChI=1S/C25H16N2O5S/c1-14-21-22(17-5-2-3-6-18(17)26-14)24(30)27(23(21)29)16-10-8-15(9-11-16)25(31)32-13-19(28)20-7-4-12-33-20/h2-12H,13H2,1H3
InChIKeyJYGVKCBVTXYJDX-UHFFFAOYSA-N
MW456.48 g/mol
LogP4.45
Rot. Bonds5

About (2-oxo-2-thiophen-2-ylethyl) 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate

(2-oxo-2-thiophen-2-ylethyl) 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate (PubChem CID 1280572) has the molecular formula C25H16N2O5S and a molecular weight of 456.48 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
PubChem CID1280572
Molecular FormulaC25H16N2O5S
Molecular Weight456.48 g/mol
Exact Mass456.08
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
SMILESCc1nc2ccccc2c2c1C(=O)N(c1ccc(C(=O)OCC(=O)c3cccs3)cc1)C2=O
InChIInChI=1S/C25H16N2O5S/c1-14-21-22(17-5-2-3-6-18(17)26-14)24(30)27(23(21)29)16-10-8-15(9-11-16)25(31)32-13-19(28)20-7-4-12-33-20/h2-12H,13H2,1H3
InChIKeyJYGVKCBVTXYJDX-UHFFFAOYSA-N
XLogP4.45
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2-oxo-2-thiophen-2-ylethyl) 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate with MolForge

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Launch Full Analysis

Related Compounds

(2-oxo-2-thiophen-2-ylethyl) 2,4-dimethylquinoline-3-carboxylate
CID 8825062
[2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
CID 126187138
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
CID 1427725
(2-oxo-2-thiophen-2-ylethyl) 4-[(1S,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98183593
(2-oxo-2-thiophen-2-ylethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2667731
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
CID 4656565
(2-oxo-2-thiophen-2-ylethyl) 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 2575744
(2-oxo-2-thiophen-2-ylethyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2568832
(2-oxo-2-thiophen-2-ylethyl) 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23728220
(2-oxo-2-thiophen-2-ylethyl) 4-(2-amino-2-oxoethoxy)benzoate
CID 8678423
(2-oxo-2-thiophen-2-ylethyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646710
(4-nitrophenyl)methyl 4-methyl-3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
CID 1424730

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate (CID 1280572) is (2-oxo-2-thiophen-2-ylethyl) 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate is Cc1nc2ccccc2c2c1C(=O)N(c1ccc(C(=O)OCC(=O)c3cccs3)cc1)C2=O.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate?
The InChIKey is JYGVKCBVTXYJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O5S/c1-14-21-22(17-5-2-3-6-18(17)26-14)24(30)27(23(21)29)16-10-8-15(9-11-16)25(31)32-13-19(28)20-7-4-12-33-20/h2-12H,13H2,1H3.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate?
(2-oxo-2-thiophen-2-ylethyl) 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate has a molecular weight of 456.48 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate is sourced from PubChem (CID 1280572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).