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

C21H18F3N3O5S — CID 5113790

IUPACmethyl 2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)sc2c1CCC2
InChIInChI=1S/C21H18F3N3O5S/c1-31-19(30)17-11-5-4-8-14(11)33-18(17)26-15(28)10-32-16(29)9-27-13-7-3-2-6-12(13)25-20(27)21(22,23)24/h2-3,6-7H,4-5,8-10H2,1H3,(H,26,28)
InChIKeyYZTFRQUCTCIVHQ-UHFFFAOYSA-N
MW481.45 g/mol
LogP3.57
Rot. Bonds6

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

methyl 2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 5113790) has the molecular formula C21H18F3N3O5S and a molecular weight of 481.45 g/mol. Its IUPAC name is methyl 2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID5113790
Molecular FormulaC21H18F3N3O5S
Molecular Weight481.45 g/mol
Exact Mass481.09
IUPAC Namemethyl 2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)sc2c1CCC2
InChIInChI=1S/C21H18F3N3O5S/c1-31-19(30)17-11-5-4-8-14(11)33-18(17)26-15(28)10-32-16(29)9-27-13-7-3-2-6-12(13)25-20(27)21(22,23)24/h2-3,6-7H,4-5,8-10H2,1H3,(H,26,28)
InChIKeyYZTFRQUCTCIVHQ-UHFFFAOYSA-N
XLogP3.57
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[2-[2-(trifluoromethyl)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-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2476016
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-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55538461
methyl 2-[[2-(3-phenylpropanoyloxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2370458
[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-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55500679
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
methyl 2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 40632513
methyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2429905
methyl 2-[[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8704786
methyl 2-[[2-(4-methylbenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16521463

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 5113790) is methyl 2-[[2-[2-[2-(trifluoromethyl)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-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)sc2c1CCC2.
What is the InChIKey of methyl 2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is YZTFRQUCTCIVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O5S/c1-31-19(30)17-11-5-4-8-14(11)33-18(17)26-15(28)10-32-16(29)9-27-13-7-3-2-6-12(13)25-20(27)21(22,23)24/h2-3,6-7H,4-5,8-10H2,1H3,(H,26,28).
What are the key properties of methyl 2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 481.45 g/mol, XLogP of 3.57, 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-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 5113790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).