ethyl 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-4-(3-nitrophenyl)thiophene-3-carboxylate

C22H15BrN2O6S — CID 19225442

IUPACethyl 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-4-(3-nitrophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C22H15BrN2O6S/c1-2-30-22(27)19-16(12-4-3-5-15(9-12)25(28)29)11-32-21(19)24-20(26)18-10-13-8-14(23)6-7-17(13)31-18/h3-11H,2H2,1H3,(H,24,26)
InChIKeyCIRSPIIEQJCIJU-UHFFFAOYSA-N
MW515.34 g/mol
LogP6.26
Rot. Bonds6

About ethyl 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-4-(3-nitrophenyl)thiophene-3-carboxylate

ethyl 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-4-(3-nitrophenyl)thiophene-3-carboxylate (PubChem CID 19225442) has the molecular formula C22H15BrN2O6S and a molecular weight of 515.34 g/mol. Its IUPAC name is ethyl 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-4-(3-nitrophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-4-(3-nitrophenyl)thiophene-3-carboxylate
PubChem CID19225442
Molecular FormulaC22H15BrN2O6S
Molecular Weight515.34 g/mol
Exact Mass513.98
IUPAC Nameethyl 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-4-(3-nitrophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C22H15BrN2O6S/c1-2-30-22(27)19-16(12-4-3-5-15(9-12)25(28)29)11-32-21(19)24-20(26)18-10-13-8-14(23)6-7-17(13)31-18/h3-11H,2H2,1H3,(H,24,26)
InChIKeyCIRSPIIEQJCIJU-UHFFFAOYSA-N
XLogP6.26
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.34
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze ethyl 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-4-(3-nitrophenyl)thiophene-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

Related Compounds

ethyl 2-[2-(3-bromophenoxy)propanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 2793444
ethyl 4-(3-methylphenyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1229733
ethyl 2-(cyclohexanecarbonylamino)-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 1194512
ethyl 4-(3-nitrophenyl)-2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]thiophene-3-carboxylate
CID 108805358
ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 108807781
ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19241025
ethyl 2-[4-(2-methoxyphenoxy)butanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 2954522
ethyl 4-(2-chlorophenyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 18231326
ethyl 4-(3-nitrophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 5045684
5-bromo-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 19225383
ethyl 2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 15988898
ethyl 4-phenyl-2-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]thiophene-3-carboxylate
CID 18863261

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-4-(3-nitrophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-4-(3-nitrophenyl)thiophene-3-carboxylate (CID 19225442) is ethyl 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-4-(3-nitrophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-4-(3-nitrophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-4-(3-nitrophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)c1cc2cc(Br)ccc2o1.
What is the InChIKey of ethyl 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-4-(3-nitrophenyl)thiophene-3-carboxylate?
The InChIKey is CIRSPIIEQJCIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O6S/c1-2-30-22(27)19-16(12-4-3-5-15(9-12)25(28)29)11-32-21(19)24-20(26)18-10-13-8-14(23)6-7-17(13)31-18/h3-11H,2H2,1H3,(H,24,26).
What are the key properties of ethyl 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-4-(3-nitrophenyl)thiophene-3-carboxylate?
ethyl 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-4-(3-nitrophenyl)thiophene-3-carboxylate has a molecular weight of 515.34 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-4-(3-nitrophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19225442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).