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

C16H15BrN2O5S — CID 26902197

IUPACethyl 2-[(4-bromo-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)sc(C)c1C
InChIInChI=1S/C16H15BrN2O5S/c1-4-24-16(21)13-8(2)9(3)25-15(13)18-14(20)10-5-6-11(17)12(7-10)19(22)23/h5-7H,4H2,1-3H3,(H,18,20)
InChIKeyTZKMCEGBFZJGBH-UHFFFAOYSA-N
MW427.28 g/mol
LogP4.46
Rot. Bonds5

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

ethyl 2-[(4-bromo-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 26902197) has the molecular formula C16H15BrN2O5S and a molecular weight of 427.28 g/mol. Its IUPAC name is ethyl 2-[(4-bromo-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-bromo-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID26902197
Molecular FormulaC16H15BrN2O5S
Molecular Weight427.28 g/mol
Exact Mass425.99
IUPAC Nameethyl 2-[(4-bromo-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)sc(C)c1C
InChIInChI=1S/C16H15BrN2O5S/c1-4-24-16(21)13-8(2)9(3)25-15(13)18-14(20)10-5-6-11(17)12(7-10)19(22)23/h5-7H,4H2,1-3H3,(H,18,20)
InChIKeyTZKMCEGBFZJGBH-UHFFFAOYSA-N
XLogP4.46
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 54.46
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromo-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-bromo-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 26902197) is ethyl 2-[(4-bromo-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-bromo-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-bromo-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)sc(C)c1C.
What is the InChIKey of ethyl 2-[(4-bromo-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is TZKMCEGBFZJGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O5S/c1-4-24-16(21)13-8(2)9(3)25-15(13)18-14(20)10-5-6-11(17)12(7-10)19(22)23/h5-7H,4H2,1-3H3,(H,18,20).
What are the key properties of ethyl 2-[(4-bromo-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[(4-bromo-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 427.28 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromo-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 26902197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).