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

C20H21N3O3S — CID 1068923

IUPACethyl 2-[[2-(benzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cnc3ccccc32)sc2c1CCCC2
InChIInChI=1S/C20H21N3O3S/c1-2-26-20(25)18-13-7-3-6-10-16(13)27-19(18)22-17(24)11-23-12-21-14-8-4-5-9-15(14)23/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,22,24)
InChIKeyGUIFEUFFTDQRQS-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.79
Rot. Bonds5

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

ethyl 2-[[2-(benzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1068923) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl 2-[[2-(benzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(benzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1068923
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Nameethyl 2-[[2-(benzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cnc3ccccc32)sc2c1CCCC2
InChIInChI=1S/C20H21N3O3S/c1-2-26-20(25)18-13-7-3-6-10-16(13)27-19(18)22-17(24)11-23-12-21-14-8-4-5-9-15(14)23/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,22,24)
InChIKeyGUIFEUFFTDQRQS-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(benzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(benzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1068923) is ethyl 2-[[2-(benzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(benzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(benzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2cnc3ccccc32)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-(benzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GUIFEUFFTDQRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-2-26-20(25)18-13-7-3-6-10-16(13)27-19(18)22-17(24)11-23-12-21-14-8-4-5-9-15(14)23/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,22,24).
What are the key properties of ethyl 2-[[2-(benzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-(benzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(benzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1068923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).