ethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C20H21N3O5S — CID 2395685

IUPACethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc(C)c1C
InChIInChI=1S/C20H21N3O5S/c1-4-27-20(26)18-12(2)13(3)29-19(18)22-16(24)10-28-17(25)9-23-11-21-14-7-5-6-8-15(14)23/h5-8,11H,4,9-10H2,1-3H3,(H,22,24)
InChIKeyYCJNUKRIKMNDJD-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.07
Rot. Bonds7

About ethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2395685) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID2395685
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Nameethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc(C)c1C
InChIInChI=1S/C20H21N3O5S/c1-4-27-20(26)18-12(2)13(3)29-19(18)22-16(24)10-28-17(25)9-23-11-21-14-7-5-6-8-15(14)23/h5-8,11H,4,9-10H2,1-3H3,(H,22,24)
InChIKeyYCJNUKRIKMNDJD-UHFFFAOYSA-N
XLogP3.07
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 2395685) is ethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is YCJNUKRIKMNDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-4-27-20(26)18-12(2)13(3)29-19(18)22-16(24)10-28-17(25)9-23-11-21-14-7-5-6-8-15(14)23/h5-8,11H,4,9-10H2,1-3H3,(H,22,24).
What are the key properties of ethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2395685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).