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

C21H18N2O5S — CID 2281536

IUPACethyl 5-methyl-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C)c1-c1ccccc1
InChIInChI=1S/C21H18N2O5S/c1-3-28-21(25)18-17(14-8-5-4-6-9-14)13(2)29-20(18)22-19(24)15-10-7-11-16(12-15)23(26)27/h4-12H,3H2,1-2H3,(H,22,24)
InChIKeyFBJCBJFVOGAVGR-UHFFFAOYSA-N
MW410.45 g/mol
LogP5.06
Rot. Bonds6

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

ethyl 5-methyl-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate (PubChem CID 2281536) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is ethyl 5-methyl-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate
PubChem CID2281536
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Nameethyl 5-methyl-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C)c1-c1ccccc1
InChIInChI=1S/C21H18N2O5S/c1-3-28-21(25)18-17(14-8-5-4-6-9-14)13(2)29-20(18)22-19(24)15-10-7-11-16(12-15)23(26)27/h4-12H,3H2,1-2H3,(H,22,24)
InChIKeyFBJCBJFVOGAVGR-UHFFFAOYSA-N
XLogP5.06
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate (CID 2281536) is ethyl 5-methyl-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 5-methyl-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is FBJCBJFVOGAVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-3-28-21(25)18-17(14-8-5-4-6-9-14)13(2)29-20(18)22-19(24)15-10-7-11-16(12-15)23(26)27/h4-12H,3H2,1-2H3,(H,22,24).
What are the key properties of ethyl 5-methyl-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate?
ethyl 5-methyl-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2281536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).