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

C14H12N2O5S — CID 7164073

IUPACethyl 2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O5S/c1-2-21-14(18)11-7-8-22-13(11)15-12(17)9-3-5-10(6-4-9)16(19)20/h3-8H,2H2,1H3,(H,15,17)
InChIKeyVWOGQKJYRFHDDF-UHFFFAOYSA-N
MW320.33 g/mol
LogP3.09
Rot. Bonds5

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

ethyl 2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 7164073) has the molecular formula C14H12N2O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is ethyl 2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
PubChem CID7164073
Molecular FormulaC14H12N2O5S
Molecular Weight320.33 g/mol
Exact Mass320.05
IUPAC Nameethyl 2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O5S/c1-2-21-14(18)11-7-8-22-13(11)15-12(17)9-3-5-10(6-4-9)16(19)20/h3-8H,2H2,1H3,(H,15,17)
InChIKeyVWOGQKJYRFHDDF-UHFFFAOYSA-N
XLogP3.09
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[[4-(chloromethyl)benzoyl]amino]thiophene-3-carboxylate
CID 43167895
N-(3-methylthiophen-2-yl)-4-nitrobenzamide
CID 19689921
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
ethyl 2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1182627
ethyl 2-[(3,5-dichlorobenzoyl)amino]thiophene-3-carboxylate
CID 7166980
ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate
CID 7166930
ethyl 2-[(2-imino-6-nitrochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 17379742
ethyl 2-[(3-chlorobenzoyl)amino]thiophene-3-carboxylate
CID 7166979
ethyl 2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 41044645
ethyl 2-[(4-nitrobenzoyl)amino]-6-oxo-1H-pyrimidine-5-carboxylate
CID 23763029
ethyl 4-(3-methylphenyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1229733
ethyl 5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 2860504

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate (CID 7164073) is ethyl 2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1ccsc1NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is VWOGQKJYRFHDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5S/c1-2-21-14(18)11-7-8-22-13(11)15-12(17)9-3-5-10(6-4-9)16(19)20/h3-8H,2H2,1H3,(H,15,17).
What are the key properties of ethyl 2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate?
ethyl 2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 320.33 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 7164073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).