diethyl 5-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C22H23N3O7S — CID 2998019

IUPACdiethyl 5-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)Cn2cnc3ccccc32)c(C(=O)OCC)c1C
InChIInChI=1S/C22H23N3O7S/c1-4-30-21(28)18-13(3)19(22(29)31-5-2)33-20(18)24-16(26)11-32-17(27)10-25-12-23-14-8-6-7-9-15(14)25/h6-9,12H,4-5,10-11H2,1-3H3,(H,24,26)
InChIKeyDHOMMKDFCLFIQX-UHFFFAOYSA-N
MW473.51 g/mol
LogP2.94
Rot. Bonds9

About diethyl 5-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2998019) has the molecular formula C22H23N3O7S and a molecular weight of 473.51 g/mol. Its IUPAC name is diethyl 5-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID2998019
Molecular FormulaC22H23N3O7S
Molecular Weight473.51 g/mol
Exact Mass473.13
IUPAC Namediethyl 5-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)Cn2cnc3ccccc32)c(C(=O)OCC)c1C
InChIInChI=1S/C22H23N3O7S/c1-4-30-21(28)18-13(3)19(22(29)31-5-2)33-20(18)24-16(26)11-32-17(27)10-25-12-23-14-8-6-7-9-15(14)25/h6-9,12H,4-5,10-11H2,1-3H3,(H,24,26)
InChIKeyDHOMMKDFCLFIQX-UHFFFAOYSA-N
XLogP2.94
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 2998019) is diethyl 5-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)COC(=O)Cn2cnc3ccccc32)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is DHOMMKDFCLFIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7S/c1-4-30-21(28)18-13(3)19(22(29)31-5-2)33-20(18)24-16(26)11-32-17(27)10-25-12-23-14-8-6-7-9-15(14)25/h6-9,12H,4-5,10-11H2,1-3H3,(H,24,26).
What are the key properties of diethyl 5-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 473.51 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2998019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).