ethyl 4-(furan-2-yl)-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate

C21H18N2O8S — CID 16958710

IUPACethyl 4-(furan-2-yl)-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C21H18N2O8S/c1-3-29-21(26)18-14(16-5-4-8-30-16)11-32-19(18)22-17(24)10-31-20(25)13-6-7-15(23(27)28)12(2)9-13/h4-9,11H,3,10H2,1-2H3,(H,22,24)
InChIKeyNYGZJWYUJUKAMH-UHFFFAOYSA-N
MW458.45 g/mol
LogP4.20
Rot. Bonds8

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

ethyl 4-(furan-2-yl)-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 16958710) has the molecular formula C21H18N2O8S and a molecular weight of 458.45 g/mol. Its IUPAC name is ethyl 4-(furan-2-yl)-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(furan-2-yl)-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID16958710
Molecular FormulaC21H18N2O8S
Molecular Weight458.45 g/mol
Exact Mass458.08
IUPAC Nameethyl 4-(furan-2-yl)-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C21H18N2O8S/c1-3-29-21(26)18-14(16-5-4-8-30-16)11-32-19(18)22-17(24)10-31-20(25)13-6-7-15(23(27)28)12(2)9-13/h4-9,11H,3,10H2,1-2H3,(H,22,24)
InChIKeyNYGZJWYUJUKAMH-UHFFFAOYSA-N
XLogP4.20
TPSA137.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
ethyl 4-(furan-2-yl)-2-[[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 16543176
ethyl 4-(furan-2-yl)-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 4793962
ethyl 4-(furan-2-yl)-2-[[2-[3-(methylsulfonylmethyl)benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 27749385
ethyl 4-(furan-2-yl)-2-[(4-methoxy-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1014924
ethyl 4-(furan-2-yl)-2-[[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7778424
[2-[[3-ethoxycarbonyl-4-(furan-2-yl)thiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7477607
[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-(3-methyl-4-nitrophenoxy)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1406919
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(furan-2-yl)-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(furan-2-yl)-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate (CID 16958710) is ethyl 4-(furan-2-yl)-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(furan-2-yl)-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(furan-2-yl)-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of ethyl 4-(furan-2-yl)-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is NYGZJWYUJUKAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O8S/c1-3-29-21(26)18-14(16-5-4-8-30-16)11-32-19(18)22-17(24)10-31-20(25)13-6-7-15(23(27)28)12(2)9-13/h4-9,11H,3,10H2,1-2H3,(H,22,24).
What are the key properties of ethyl 4-(furan-2-yl)-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
ethyl 4-(furan-2-yl)-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 458.45 g/mol, XLogP of 4.20, 8 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-methyl-4-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 16958710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).