ethyl 2-[[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C21H21F2NO7S — CID 55326242

IUPACethyl 2-[[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cccc(OC)c2OC(F)F)sc2c1CCC2
InChIInChI=1S/C21H21F2NO7S/c1-3-29-20(27)16-11-6-5-9-14(11)32-18(16)24-15(25)10-30-19(26)12-7-4-8-13(28-2)17(12)31-21(22)23/h4,7-8,21H,3,5-6,9-10H2,1-2H3,(H,24,25)
InChIKeyJLYDDYNWIGBNDC-UHFFFAOYSA-N
MW469.46 g/mol
LogP3.82
Rot. Bonds9

About ethyl 2-[[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 55326242) has the molecular formula C21H21F2NO7S and a molecular weight of 469.46 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID55326242
Molecular FormulaC21H21F2NO7S
Molecular Weight469.46 g/mol
Exact Mass469.10
IUPAC Nameethyl 2-[[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cccc(OC)c2OC(F)F)sc2c1CCC2
InChIInChI=1S/C21H21F2NO7S/c1-3-29-20(27)16-11-6-5-9-14(11)32-18(16)24-15(25)10-30-19(26)12-7-4-8-13(28-2)17(12)31-21(22)23/h4,7-8,21H,3,5-6,9-10H2,1-2H3,(H,24,25)
InChIKeyJLYDDYNWIGBNDC-UHFFFAOYSA-N
XLogP3.82
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(2-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2511287
ethyl 2-[[2-(2-aminobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4595667
ethyl 2-[[2-(3,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3891408
ethyl (6R)-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1191295
ethyl 2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5170880
ethyl 2-[[2-[2-[(2-ethoxybenzoyl)amino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 42964649
ethyl 2-[[2-(4-iodobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5198257
ethyl 2-(naphthalene-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1049875
ethyl 2-[[2-(2-tert-butylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1042634
ethyl 2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7775841
ethyl 2-[(3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1115914
ethyl 2-[[(2R)-2-(2-methoxyphenoxy)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9181465

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 55326242) is ethyl 2-[[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2cccc(OC)c2OC(F)F)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is JLYDDYNWIGBNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO7S/c1-3-29-20(27)16-11-6-5-9-14(11)32-18(16)24-15(25)10-30-19(26)12-7-4-8-13(28-2)17(12)31-21(22)23/h4,7-8,21H,3,5-6,9-10H2,1-2H3,(H,24,25).
What are the key properties of ethyl 2-[[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 469.46 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 55326242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).