dimethyl 2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]benzene-1,4-dicarboxylate

C18H17NO7S — CID 2338009

IUPACdimethyl 2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)Cc2ccsc2)c1
InChIInChI=1S/C18H17NO7S/c1-24-17(22)12-3-4-13(18(23)25-2)14(8-12)19-15(20)9-26-16(21)7-11-5-6-27-10-11/h3-6,8,10H,7,9H2,1-2H3,(H,19,20)
InChIKeyHTLASTOQBQGXIM-UHFFFAOYSA-N
MW391.40 g/mol
LogP2.05
Rot. Bonds7

About dimethyl 2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 2338009) has the molecular formula C18H17NO7S and a molecular weight of 391.40 g/mol. Its IUPAC name is dimethyl 2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
PubChem CID2338009
Molecular FormulaC18H17NO7S
Molecular Weight391.40 g/mol
Exact Mass391.07
IUPAC Namedimethyl 2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)Cc2ccsc2)c1
InChIInChI=1S/C18H17NO7S/c1-24-17(22)12-3-4-13(18(23)25-2)14(8-12)19-15(20)9-26-16(21)7-11-5-6-27-10-11/h3-6,8,10H,7,9H2,1-2H3,(H,19,20)
InChIKeyHTLASTOQBQGXIM-UHFFFAOYSA-N
XLogP2.05
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[2,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 9054460
methyl 4-methyl-3-[[2-(3-thiophen-3-ylpropanoyloxy)acetyl]amino]benzoate
CID 8654333
dimethyl 2-[[2-[2-[(4-phenylbenzoyl)amino]acetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 5053352
dimethyl 2-[[2-(cyclopentanecarbonyloxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 7717656
[2-(2,6-diethylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2338102
methyl 4-chloro-3-(3-thiophen-3-ylpropanoylamino)benzoate
CID 39952261
dimethyl 2-[[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 7834162
dimethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 2505044
dimethyl 2-[[2-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 4248824
methyl 2-[[2-[2-(3,4-dimethoxyphenyl)acetyl]oxyacetyl]amino]benzoate
CID 7766660
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 9080472
dimethyl 2-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 7833715

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]benzene-1,4-dicarboxylate (CID 2338009) is dimethyl 2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)Cc2ccsc2)c1.
What is the InChIKey of dimethyl 2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is HTLASTOQBQGXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO7S/c1-24-17(22)12-3-4-13(18(23)25-2)14(8-12)19-15(20)9-26-16(21)7-11-5-6-27-10-11/h3-6,8,10H,7,9H2,1-2H3,(H,19,20).
What are the key properties of dimethyl 2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 391.40 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 2338009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).