ethyl 5-ethyl-4-methyl-2-[[2-(2-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate

C19H20N2O7S — CID 2619442

IUPACethyl 5-ethyl-4-methyl-2-[[2-(2-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])sc(CC)c1C
InChIInChI=1S/C19H20N2O7S/c1-4-14-11(3)16(19(24)27-5-2)17(29-14)20-15(22)10-28-18(23)12-8-6-7-9-13(12)21(25)26/h6-9H,4-5,10H2,1-3H3,(H,20,22)
InChIKeyAKAZYUJABBEKIG-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.50
Rot. Bonds8

About ethyl 5-ethyl-4-methyl-2-[[2-(2-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate

ethyl 5-ethyl-4-methyl-2-[[2-(2-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 2619442) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is ethyl 5-ethyl-4-methyl-2-[[2-(2-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-4-methyl-2-[[2-(2-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID2619442
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Nameethyl 5-ethyl-4-methyl-2-[[2-(2-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])sc(CC)c1C
InChIInChI=1S/C19H20N2O7S/c1-4-14-11(3)16(19(24)27-5-2)17(29-14)20-15(22)10-28-18(23)12-8-6-7-9-13(12)21(25)26/h6-9H,4-5,10H2,1-3H3,(H,20,22)
InChIKeyAKAZYUJABBEKIG-UHFFFAOYSA-N
XLogP3.50
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

ethyl 5-ethyl-2-[[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 7840496
ethyl 5-ethyl-4-methyl-2-[[2-(thiophene-2-carbonyloxy)acetyl]amino]thiophene-3-carboxylate
CID 8631421
diethyl 5-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2629623
[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956476
ethyl 2-[[2-(2-methyl-3-nitrobenzoyl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 23991386
[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate
CID 9413764
ethyl 5-ethyl-4-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]thiophene-3-carboxylate
CID 7860210
[2-(3-acetamidoanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864342
ethyl 5-ethyl-4-methyl-2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]thiophene-3-carboxylate
CID 16528471
2-O-ethyl 4-O-[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198820
ethyl 4-ethyl-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3277702
ethyl 4,5-dimethyl-2-[4-(2-nitrophenoxy)butanoylamino]thiophene-3-carboxylate
CID 84560980

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-4-methyl-2-[[2-(2-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-4-methyl-2-[[2-(2-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate (CID 2619442) is ethyl 5-ethyl-4-methyl-2-[[2-(2-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-4-methyl-2-[[2-(2-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-4-methyl-2-[[2-(2-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])sc(CC)c1C.
What is the InChIKey of ethyl 5-ethyl-4-methyl-2-[[2-(2-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is AKAZYUJABBEKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7S/c1-4-14-11(3)16(19(24)27-5-2)17(29-14)20-15(22)10-28-18(23)12-8-6-7-9-13(12)21(25)26/h6-9H,4-5,10H2,1-3H3,(H,20,22).
What are the key properties of ethyl 5-ethyl-4-methyl-2-[[2-(2-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
ethyl 5-ethyl-4-methyl-2-[[2-(2-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 420.44 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-4-methyl-2-[[2-(2-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2619442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).