3-O-[2-[[3-ethoxycarbonyl-4-(furan-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate

C22H18N2O10S — CID 16796644

IUPAC3-O-[2-[[3-ethoxycarbonyl-4-(furan-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H18N2O10S/c1-3-32-22(28)18-15(16-5-4-6-33-16)11-35-19(18)23-17(25)10-34-21(27)13-7-12(20(26)31-2)8-14(9-13)24(29)30/h4-9,11H,3,10H2,1-2H3,(H,23,25)
InChIKeyXMFOCLLJLVMKDL-UHFFFAOYSA-N
MW502.46 g/mol
LogP3.68
Rot. Bonds9

About 3-O-[2-[[3-ethoxycarbonyl-4-(furan-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate

3-O-[2-[[3-ethoxycarbonyl-4-(furan-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 16796644) has the molecular formula C22H18N2O10S and a molecular weight of 502.46 g/mol. Its IUPAC name is 3-O-[2-[[3-ethoxycarbonyl-4-(furan-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[2-[[3-ethoxycarbonyl-4-(furan-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
PubChem CID16796644
Molecular FormulaC22H18N2O10S
Molecular Weight502.46 g/mol
Exact Mass502.07
IUPAC Name3-O-[2-[[3-ethoxycarbonyl-4-(furan-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H18N2O10S/c1-3-32-22(28)18-15(16-5-4-6-33-16)11-35-19(18)23-17(25)10-34-21(27)13-7-12(20(26)31-2)8-14(9-13)24(29)30/h4-9,11H,3,10H2,1-2H3,(H,23,25)
InChIKeyXMFOCLLJLVMKDL-UHFFFAOYSA-N
XLogP3.68
TPSA164.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(furan-2-yl)-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 16958710
ethyl 4-(furan-2-yl)-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 4793962
ethyl 4-(furan-2-yl)-2-[[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7778424
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-(methylsulfonylmethyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 27749385
[2-[[3-ethoxycarbonyl-4-(furan-2-yl)thiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7477607
ethyl 4-(furan-2-yl)-2-[(4-methoxy-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1014924
[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-[(1R)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate
CID 7949098
ethyl 2-[[2-(3-fluorophenoxy)acetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate
CID 7834644
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

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-[[3-ethoxycarbonyl-4-(furan-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 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) is 3-O-[2-[[3-ethoxycarbonyl-4-(furan-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[2-[[3-ethoxycarbonyl-4-(furan-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[2-[[3-ethoxycarbonyl-4-(furan-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate is CCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-[2-[[3-ethoxycarbonyl-4-(furan-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is XMFOCLLJLVMKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O10S/c1-3-32-22(28)18-15(16-5-4-6-33-16)11-35-19(18)23-17(25)10-34-21(27)13-7-12(20(26)31-2)8-14(9-13)24(29)30/h4-9,11H,3,10H2,1-2H3,(H,23,25).
What are the key properties of 3-O-[2-[[3-ethoxycarbonyl-4-(furan-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
3-O-[2-[[3-ethoxycarbonyl-4-(furan-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 502.46 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-[[3-ethoxycarbonyl-4-(furan-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 16796644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).