ethyl 4-[(5-bromothiophene-2-carbonyl)amino]benzoate

C14H12BrNO3S — CID 5201042

IUPACethyl 4-[(5-bromothiophene-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C14H12BrNO3S/c1-2-19-14(18)9-3-5-10(6-4-9)16-13(17)11-7-8-12(15)20-11/h3-8H,2H2,1H3,(H,16,17)
InChIKeyBZBRLAUYIZRISX-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.94
Rot. Bonds4

About ethyl 4-[(5-bromothiophene-2-carbonyl)amino]benzoate

ethyl 4-[(5-bromothiophene-2-carbonyl)amino]benzoate (PubChem CID 5201042) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is ethyl 4-[(5-bromothiophene-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-bromothiophene-2-carbonyl)amino]benzoate
PubChem CID5201042
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Nameethyl 4-[(5-bromothiophene-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C14H12BrNO3S/c1-2-19-14(18)9-3-5-10(6-4-9)16-13(17)11-7-8-12(15)20-11/h3-8H,2H2,1H3,(H,16,17)
InChIKeyBZBRLAUYIZRISX-UHFFFAOYSA-N
XLogP3.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(5-bromothiophene-2-carbonyl)amino]benzoate 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 4-[(5-bromothiophene-2-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(5-bromothiophene-2-carbonyl)amino]benzoate (CID 5201042) is ethyl 4-[(5-bromothiophene-2-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(5-bromothiophene-2-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(5-bromothiophene-2-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc(Br)s2)cc1.
What is the InChIKey of ethyl 4-[(5-bromothiophene-2-carbonyl)amino]benzoate?
The InChIKey is BZBRLAUYIZRISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c1-2-19-14(18)9-3-5-10(6-4-9)16-13(17)11-7-8-12(15)20-11/h3-8H,2H2,1H3,(H,16,17).
What are the key properties of ethyl 4-[(5-bromothiophene-2-carbonyl)amino]benzoate?
ethyl 4-[(5-bromothiophene-2-carbonyl)amino]benzoate has a molecular weight of 354.23 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-bromothiophene-2-carbonyl)amino]benzoate is sourced from PubChem (CID 5201042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).