ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H25N3O5S — CID 2372754

IUPACethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)Cn2c(C)nc3ccccc32)sc2c1CCCC2
InChIInChI=1S/C23H25N3O5S/c1-3-30-23(29)21-15-8-4-7-11-18(15)32-22(21)25-19(27)13-31-20(28)12-26-14(2)24-16-9-5-6-10-17(16)26/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H,25,27)
InChIKeyYJDZQINRZBYLTF-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.64
Rot. Bonds7

About ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2372754) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2372754
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Nameethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)Cn2c(C)nc3ccccc32)sc2c1CCCC2
InChIInChI=1S/C23H25N3O5S/c1-3-30-23(29)21-15-8-4-7-11-18(15)32-22(21)25-19(27)13-31-20(28)12-26-14(2)24-16-9-5-6-10-17(16)26/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H,25,27)
InChIKeyYJDZQINRZBYLTF-UHFFFAOYSA-N
XLogP3.64
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

Methyl 2-[[2-amino-1-(3-ethoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1930774
2-[[[2-Amino-1-(3-methoxypropyl)-3-pyrrolo[3,2-b]quinoxalinyl]-oxomethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester
CID 1927171
2-{2-[1-(2-Oxo-2-pyrrolidin-1-yl-ethyl)-1H-benzoimidazol-2-ylsulfanyl]-acetylamino}-benzoic acid ethyl ester
CID 646159
Methyl 2-[[2-amino-1-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1931799
Methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2395463
Methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2395688
Diethyl 5-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2998019
ethyl 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2999022
Methyl 2-[[2-amino-1-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1930463
Ethyl 4,5-dimethyl-2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 4264682
ethyl 2-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2104638
Ethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2395685

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2372754) is ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)Cn2c(C)nc3ccccc32)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YJDZQINRZBYLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-3-30-23(29)21-15-8-4-7-11-18(15)32-22(21)25-19(27)13-31-20(28)12-26-14(2)24-16-9-5-6-10-17(16)26/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H,25,27).
What are the key properties of ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 455.54 g/mol, XLogP of 3.64, 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-(2-methylbenzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2372754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).