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

C21H21N3O5S — CID 2395463

IUPACmethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc2c1CCCC2
InChIInChI=1S/C21H21N3O5S/c1-28-21(27)19-13-6-2-5-9-16(13)30-20(19)23-17(25)11-29-18(26)10-24-12-22-14-7-3-4-8-15(14)24/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,23,25)
InChIKeyCAWYCBRBZMYZNF-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.95
Rot. Bonds6

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

methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2395463) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2395463
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Namemethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc2c1CCCC2
InChIInChI=1S/C21H21N3O5S/c1-28-21(27)19-13-6-2-5-9-16(13)30-20(19)23-17(25)11-29-18(26)10-24-12-22-14-7-3-4-8-15(14)24/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,23,25)
InChIKeyCAWYCBRBZMYZNF-UHFFFAOYSA-N
XLogP2.95
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2395463) is methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is CAWYCBRBZMYZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-28-21(27)19-13-6-2-5-9-16(13)30-20(19)23-17(25)11-29-18(26)10-24-12-22-14-7-3-4-8-15(14)24/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,23,25).
What are the key properties of methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2395463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).