ethyl 5-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]amino]-3-methylthiophene-2-carboxylate

C18H21N3O6S — CID 55394027

IUPACethyl 5-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(NCCOC)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C18H21N3O6S/c1-4-27-18(23)16-11(2)9-15(28-16)20-17(22)12-5-6-13(19-7-8-26-3)14(10-12)21(24)25/h5-6,9-10,19H,4,7-8H2,1-3H3,(H,20,22)
InChIKeyOFMWPWREDCWHHX-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.45
Rot. Bonds9

About ethyl 5-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]amino]-3-methylthiophene-2-carboxylate

ethyl 5-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 55394027) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is ethyl 5-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID55394027
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Nameethyl 5-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(NCCOC)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C18H21N3O6S/c1-4-27-18(23)16-11(2)9-15(28-16)20-17(22)12-5-6-13(19-7-8-26-3)14(10-12)21(24)25/h5-6,9-10,19H,4,7-8H2,1-3H3,(H,20,22)
InChIKeyOFMWPWREDCWHHX-UHFFFAOYSA-N
XLogP3.45
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-ethoxy-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 18169069
ethyl 5-[(3,5-dinitrobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 55331730
N-(4-ethylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27826267
N-(5-fluoro-2-methylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 26721757
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
N-(4-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27825616
N-(2-carbamoylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 9399328
ethyl 2-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55477766
ethyl 5-[(3,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 7942302
(3-acetyl-2,4,6-trimethylphenyl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
CID 35310394
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
ethyl 3-methyl-5-(thiophene-3-carbonylamino)thiophene-2-carboxylate
CID 43406104

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]amino]-3-methylthiophene-2-carboxylate (CID 55394027) is ethyl 5-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(NCCOC)c([N+](=O)[O-])c2)cc1C.
What is the InChIKey of ethyl 5-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is OFMWPWREDCWHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-4-27-18(23)16-11(2)9-15(28-16)20-17(22)12-5-6-13(19-7-8-26-3)14(10-12)21(24)25/h5-6,9-10,19H,4,7-8H2,1-3H3,(H,20,22).
What are the key properties of ethyl 5-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 5-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 55394027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).