ethyl 4-(furan-2-yl)-2-[[2-[3-(methylsulfonylmethyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate

C22H21NO8S2 — CID 27749385

IUPACethyl 4-(furan-2-yl)-2-[[2-[3-(methylsulfonylmethyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)c1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C22H21NO8S2/c1-3-29-22(26)19-16(17-8-5-9-30-17)12-32-20(19)23-18(24)11-31-21(25)15-7-4-6-14(10-15)13-33(2,27)28/h4-10,12H,3,11,13H2,1-2H3,(H,23,24)
InChIKeyQUQORDXRFLCFAE-UHFFFAOYSA-N
MW491.54 g/mol
LogP3.52
Rot. Bonds9

About ethyl 4-(furan-2-yl)-2-[[2-[3-(methylsulfonylmethyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate

ethyl 4-(furan-2-yl)-2-[[2-[3-(methylsulfonylmethyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 27749385) has the molecular formula C22H21NO8S2 and a molecular weight of 491.54 g/mol. Its IUPAC name is ethyl 4-(furan-2-yl)-2-[[2-[3-(methylsulfonylmethyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(furan-2-yl)-2-[[2-[3-(methylsulfonylmethyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID27749385
Molecular FormulaC22H21NO8S2
Molecular Weight491.54 g/mol
Exact Mass491.07
IUPAC Nameethyl 4-(furan-2-yl)-2-[[2-[3-(methylsulfonylmethyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)c1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C22H21NO8S2/c1-3-29-22(26)19-16(17-8-5-9-30-17)12-32-20(19)23-18(24)11-31-21(25)15-7-4-6-14(10-15)13-33(2,27)28/h4-10,12H,3,11,13H2,1-2H3,(H,23,24)
InChIKeyQUQORDXRFLCFAE-UHFFFAOYSA-N
XLogP3.52
TPSA128.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-(furan-2-yl)-2-[[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 16543176
ethyl 4-(furan-2-yl)-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 16958710
3-O-[2-[[3-ethoxycarbonyl-4-(furan-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 16796644
[2-[[3-ethoxycarbonyl-4-(furan-2-yl)thiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7477607
ethyl 4-(furan-2-yl)-2-[[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7778424
ethyl 2-[[2-(3-fluorophenoxy)acetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate
CID 7834644
[2-[[3-ethoxycarbonyl-4-(furan-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605169
ethyl 2-[[2-(2-chlorophenoxy)acetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate
CID 3430221
[2-[[3-ethoxycarbonyl-4-(furan-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 27560909
ethyl 2-[[2-[(1R)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate
CID 7949098
ethyl 4-(furan-2-yl)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]thiophene-3-carboxylate
CID 55360207
ethyl 4-(furan-2-yl)-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 4793962

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(furan-2-yl)-2-[[2-[3-(methylsulfonylmethyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(furan-2-yl)-2-[[2-[3-(methylsulfonylmethyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate (CID 27749385) is ethyl 4-(furan-2-yl)-2-[[2-[3-(methylsulfonylmethyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(furan-2-yl)-2-[[2-[3-(methylsulfonylmethyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(furan-2-yl)-2-[[2-[3-(methylsulfonylmethyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)c1cccc(CS(C)(=O)=O)c1.
What is the InChIKey of ethyl 4-(furan-2-yl)-2-[[2-[3-(methylsulfonylmethyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is QUQORDXRFLCFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO8S2/c1-3-29-22(26)19-16(17-8-5-9-30-17)12-32-20(19)23-18(24)11-31-21(25)15-7-4-6-14(10-15)13-33(2,27)28/h4-10,12H,3,11,13H2,1-2H3,(H,23,24).
What are the key properties of ethyl 4-(furan-2-yl)-2-[[2-[3-(methylsulfonylmethyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate?
ethyl 4-(furan-2-yl)-2-[[2-[3-(methylsulfonylmethyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 491.54 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(furan-2-yl)-2-[[2-[3-(methylsulfonylmethyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 27749385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).