ethyl 2-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C20H21N3O3S — CID 2104638

IUPACethyl 2-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2c(C)nc3ccccc32)sc2c1CCC2
InChIInChI=1S/C20H21N3O3S/c1-3-26-20(25)18-13-7-6-10-16(13)27-19(18)22-17(24)11-23-12(2)21-14-8-4-5-9-15(14)23/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,22,24)
InChIKeyIVQWXHIDEXVNFD-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.71
Rot. Bonds5

About ethyl 2-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 2104638) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl 2-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID2104638
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Nameethyl 2-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2c(C)nc3ccccc32)sc2c1CCC2
InChIInChI=1S/C20H21N3O3S/c1-3-26-20(25)18-13-7-6-10-16(13)27-19(18)22-17(24)11-23-12(2)21-14-8-4-5-9-15(14)23/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,22,24)
InChIKeyIVQWXHIDEXVNFD-UHFFFAOYSA-N
XLogP3.71
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-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
ethyl 2-(6-phenylpyrrolo[2,3-b]pyrazin-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 118712842
2-{2-[1-(2-Oxo-2-pyrrolidin-1-yl-ethyl)-1H-benzoimidazol-2-ylsulfanyl]-acetylamino}-benzoic acid ethyl ester
CID 646159
2-[2-(5-Benzotriazol-1-ylmethyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester
CID 649609
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
Ethyl 2-[[2-[2-(2-methylbenzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2372754
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 2104638) is ethyl 2-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2c(C)nc3ccccc32)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is IVQWXHIDEXVNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-3-26-20(25)18-13-7-6-10-16(13)27-19(18)22-17(24)11-23-12(2)21-14-8-4-5-9-15(14)23/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,22,24).
What are the key properties of ethyl 2-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2104638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).