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

C20H15BrN2O5S — CID 2829818

IUPACethyl 5-bromo-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(Br)c1-c1ccccc1
InChIInChI=1S/C20H15BrN2O5S/c1-2-28-20(25)16-15(12-7-4-3-5-8-12)17(21)29-19(16)22-18(24)13-9-6-10-14(11-13)23(26)27/h3-11H,2H2,1H3,(H,22,24)
InChIKeyYBHBYTOZVYBXFN-UHFFFAOYSA-N
MW475.32 g/mol
LogP5.51
Rot. Bonds6

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

ethyl 5-bromo-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate (PubChem CID 2829818) has the molecular formula C20H15BrN2O5S and a molecular weight of 475.32 g/mol. Its IUPAC name is ethyl 5-bromo-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate
PubChem CID2829818
Molecular FormulaC20H15BrN2O5S
Molecular Weight475.32 g/mol
Exact Mass473.99
IUPAC Nameethyl 5-bromo-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(Br)c1-c1ccccc1
InChIInChI=1S/C20H15BrN2O5S/c1-2-28-20(25)16-15(12-7-4-3-5-8-12)17(21)29-19(16)22-18(24)13-9-6-10-14(11-13)23(26)27/h3-11H,2H2,1H3,(H,22,24)
InChIKeyYBHBYTOZVYBXFN-UHFFFAOYSA-N
XLogP5.51
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.32
LogP ≤ 55.51
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

4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23822165
ethyl 2-amino-5-bromo-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 11057744
ethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17063090
ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate
CID 1118697
ethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 4765795
ethyl 4-(2-chlorophenyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 18231326
ethyl 4-ethyl-2-[(3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 23775517
ethyl 2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1182627
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 4-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18910618
5-benzyl-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide
CID 3418422
ethyl 2-[(4-bromo-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 26902197

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-bromo-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate (CID 2829818) is ethyl 5-bromo-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(Br)c1-c1ccccc1.
What is the InChIKey of ethyl 5-bromo-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is YBHBYTOZVYBXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O5S/c1-2-28-20(25)16-15(12-7-4-3-5-8-12)17(21)29-19(16)22-18(24)13-9-6-10-14(11-13)23(26)27/h3-11H,2H2,1H3,(H,22,24).
What are the key properties of ethyl 5-bromo-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate?
ethyl 5-bromo-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 475.32 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2829818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).