dimethyl 2-[[2-(2-thiophen-2-ylquinoline-4-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate

C26H20N2O7S — CID 2353495

IUPACdimethyl 2-[[2-(2-thiophen-2-ylquinoline-4-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)c1
InChIInChI=1S/C26H20N2O7S/c1-33-24(30)15-9-10-17(25(31)34-2)20(12-15)28-23(29)14-35-26(32)18-13-21(22-8-5-11-36-22)27-19-7-4-3-6-16(18)19/h3-13H,14H2,1-2H3,(H,28,29)
InChIKeyFVIWMQACILAVBE-UHFFFAOYSA-N
MW504.52 g/mol
LogP4.33
Rot. Bonds7

About dimethyl 2-[[2-(2-thiophen-2-ylquinoline-4-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(2-thiophen-2-ylquinoline-4-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 2353495) has the molecular formula C26H20N2O7S and a molecular weight of 504.52 g/mol. Its IUPAC name is dimethyl 2-[[2-(2-thiophen-2-ylquinoline-4-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(2-thiophen-2-ylquinoline-4-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
PubChem CID2353495
Molecular FormulaC26H20N2O7S
Molecular Weight504.52 g/mol
Exact Mass504.10
IUPAC Namedimethyl 2-[[2-(2-thiophen-2-ylquinoline-4-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)c1
InChIInChI=1S/C26H20N2O7S/c1-33-24(30)15-9-10-17(25(31)34-2)20(12-15)28-23(29)14-35-26(32)18-13-21(22-8-5-11-36-22)27-19-7-4-3-6-16(18)19/h3-13H,14H2,1-2H3,(H,28,29)
InChIKeyFVIWMQACILAVBE-UHFFFAOYSA-N
XLogP4.33
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[[2-[2-(4-bromophenyl)quinoline-4-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 23906686
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2344895
[2-(4-carbamoylanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2119050
[2-(2,4-dibromoanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 23992650
[2-(3,5-dicarbamoylanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2569369
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 16526320
methyl 4-fluoro-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate
CID 46519301
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2129311
[2-(3-methoxypropylamino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 8661698
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 3978971
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 23940632
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2693325

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(2-thiophen-2-ylquinoline-4-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(2-thiophen-2-ylquinoline-4-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate (CID 2353495) is dimethyl 2-[[2-(2-thiophen-2-ylquinoline-4-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(2-thiophen-2-ylquinoline-4-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(2-thiophen-2-ylquinoline-4-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)c1.
What is the InChIKey of dimethyl 2-[[2-(2-thiophen-2-ylquinoline-4-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is FVIWMQACILAVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O7S/c1-33-24(30)15-9-10-17(25(31)34-2)20(12-15)28-23(29)14-35-26(32)18-13-21(22-8-5-11-36-22)27-19-7-4-3-6-16(18)19/h3-13H,14H2,1-2H3,(H,28,29).
What are the key properties of dimethyl 2-[[2-(2-thiophen-2-ylquinoline-4-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(2-thiophen-2-ylquinoline-4-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 504.52 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(2-thiophen-2-ylquinoline-4-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 2353495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).