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

C20H19N3O5S — CID 2476016

IUPACmethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc2c1CCC2
InChIInChI=1S/C20H19N3O5S/c1-27-20(26)18-12-5-4-8-15(12)29-19(18)22-16(24)10-28-17(25)9-23-11-21-13-6-2-3-7-14(13)23/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,22,24)
InChIKeyKODKCCAIIKQVCW-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.56
Rot. Bonds6

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

methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 2476016) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID2476016
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Namemethyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc2c1CCC2
InChIInChI=1S/C20H19N3O5S/c1-27-20(26)18-12-5-4-8-15(12)29-19(18)22-16(24)10-28-17(25)9-23-11-21-13-6-2-3-7-14(13)23/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,22,24)
InChIKeyKODKCCAIIKQVCW-UHFFFAOYSA-N
XLogP2.56
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2395684
methyl 2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5113790
methyl 2-[[2-(3-phenylpropanoyloxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2370458
ethyl 2-[[2-[3-(4-oxoquinazolin-3-yl)propanoyloxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 33357435
methyl 2-[[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8704786
methyl 2-[[2-(3-phenylpropanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7958079
methyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16539862
[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 16533547
methyl 2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 40632513
methyl 2-[[2-(4-methylbenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16521463
[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284495
methyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2429905

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 2476016) is methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc2c1CCC2.
What is the InChIKey of methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is KODKCCAIIKQVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-27-20(26)18-12-5-4-8-15(12)29-19(18)22-16(24)10-28-17(25)9-23-11-21-13-6-2-3-7-14(13)23/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,22,24).
What are the key properties of methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 413.46 g/mol, XLogP of 2.56, 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]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2476016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).