ethyl 2-[(3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate

C20H16N2O5S — CID 1241243

IUPACethyl 2-[(3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O5S/c1-2-27-20(24)16-12-17(13-7-4-3-5-8-13)28-19(16)21-18(23)14-9-6-10-15(11-14)22(25)26/h3-12H,2H2,1H3,(H,21,23)
InChIKeyVBNFQAAXNULMMC-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.75
Rot. Bonds6

About ethyl 2-[(3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[(3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate (PubChem CID 1241243) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is ethyl 2-[(3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
PubChem CID1241243
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Nameethyl 2-[(3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O5S/c1-2-27-20(24)16-12-17(13-7-4-3-5-8-13)28-19(16)21-18(23)14-9-6-10-15(11-14)22(25)26/h3-12H,2H2,1H3,(H,21,23)
InChIKeyVBNFQAAXNULMMC-UHFFFAOYSA-N
XLogP4.75
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.75
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'}

Analyze ethyl 2-[(3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate (CID 1241243) is ethyl 2-[(3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[(3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is VBNFQAAXNULMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S/c1-2-27-20(24)16-12-17(13-7-4-3-5-8-13)28-19(16)21-18(23)14-9-6-10-15(11-14)22(25)26/h3-12H,2H2,1H3,(H,21,23).
What are the key properties of ethyl 2-[(3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[(3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 1241243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).