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

C22H25NO8S — CID 3891408

IUPACethyl 2-[[2-(3,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CCC2
InChIInChI=1S/C22H25NO8S/c1-5-30-22(26)18-13-7-6-8-16(13)32-20(18)23-17(24)11-31-21(25)12-9-14(27-2)19(29-4)15(10-12)28-3/h9-10H,5-8,11H2,1-4H3,(H,23,24)
InChIKeyLIIXEZRNOKJZGA-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.23
Rot. Bonds9

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

ethyl 2-[[2-(3,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 3891408) has the molecular formula C22H25NO8S and a molecular weight of 463.51 g/mol. Its IUPAC name is ethyl 2-[[2-(3,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(3,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID3891408
Molecular FormulaC22H25NO8S
Molecular Weight463.51 g/mol
Exact Mass463.13
IUPAC Nameethyl 2-[[2-(3,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CCC2
InChIInChI=1S/C22H25NO8S/c1-5-30-22(26)18-13-7-6-8-16(13)32-20(18)23-17(24)11-31-21(25)12-9-14(27-2)19(29-4)15(10-12)28-3/h9-10H,5-8,11H2,1-4H3,(H,23,24)
InChIKeyLIIXEZRNOKJZGA-UHFFFAOYSA-N
XLogP3.23
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 2-[(3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1115914
ethyl 2-[[2-(4-iodobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5198257
ethyl 2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7775841
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 42486475
ethyl 2-[[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyloxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3986975
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2694722
ethyl 2-[[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 55326242
ethyl 2-[[2-(4-methylsulfonylbenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2670520
[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7737633
ethyl 2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1107603
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 24523023
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 ethyl 2-[[2-(3,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(3,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 3891408) is ethyl 2-[[2-(3,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(3,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(3,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-(3,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is LIIXEZRNOKJZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO8S/c1-5-30-22(26)18-13-7-6-8-16(13)32-20(18)23-17(24)11-31-21(25)12-9-14(27-2)19(29-4)15(10-12)28-3/h9-10H,5-8,11H2,1-4H3,(H,23,24).
What are the key properties of ethyl 2-[[2-(3,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-(3,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 463.51 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3891408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).