methyl 3-[(4-bromothiophene-2-carbonyl)amino]-5-fluorobenzoate

C13H9BrFNO3S — CID 169144620

IUPACmethyl 3-[(4-bromothiophene-2-carbonyl)amino]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(NC(=O)c2cc(Br)cs2)c1
InChIInChI=1S/C13H9BrFNO3S/c1-19-13(18)7-2-9(15)5-10(3-7)16-12(17)11-4-8(14)6-20-11/h2-6H,1H3,(H,16,17)
InChIKeyALVXGOPRCNPBHB-UHFFFAOYSA-N
MW358.19 g/mol
LogP3.69
Rot. Bonds3

About methyl 3-[(4-bromothiophene-2-carbonyl)amino]-5-fluorobenzoate

methyl 3-[(4-bromothiophene-2-carbonyl)amino]-5-fluorobenzoate (PubChem CID 169144620) has the molecular formula C13H9BrFNO3S and a molecular weight of 358.19 g/mol. Its IUPAC name is methyl 3-[(4-bromothiophene-2-carbonyl)amino]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-bromothiophene-2-carbonyl)amino]-5-fluorobenzoate
PubChem CID169144620
Molecular FormulaC13H9BrFNO3S
Molecular Weight358.19 g/mol
Exact Mass356.95
IUPAC Namemethyl 3-[(4-bromothiophene-2-carbonyl)amino]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(NC(=O)c2cc(Br)cs2)c1
InChIInChI=1S/C13H9BrFNO3S/c1-19-13(18)7-2-9(15)5-10(3-7)16-12(17)11-4-8(14)6-20-11/h2-6H,1H3,(H,16,17)
InChIKeyALVXGOPRCNPBHB-UHFFFAOYSA-N
XLogP3.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(4-bromothiophene-2-carbonyl)amino]-5-fluorobenzoate 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 methyl 3-[(4-bromothiophene-2-carbonyl)amino]-5-fluorobenzoate?
The IUPAC name of methyl 3-[(4-bromothiophene-2-carbonyl)amino]-5-fluorobenzoate (CID 169144620) is methyl 3-[(4-bromothiophene-2-carbonyl)amino]-5-fluorobenzoate.
What is the SMILES notation for methyl 3-[(4-bromothiophene-2-carbonyl)amino]-5-fluorobenzoate?
The canonical SMILES for methyl 3-[(4-bromothiophene-2-carbonyl)amino]-5-fluorobenzoate is COC(=O)c1cc(F)cc(NC(=O)c2cc(Br)cs2)c1.
What is the InChIKey of methyl 3-[(4-bromothiophene-2-carbonyl)amino]-5-fluorobenzoate?
The InChIKey is ALVXGOPRCNPBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO3S/c1-19-13(18)7-2-9(15)5-10(3-7)16-12(17)11-4-8(14)6-20-11/h2-6H,1H3,(H,16,17).
What are the key properties of methyl 3-[(4-bromothiophene-2-carbonyl)amino]-5-fluorobenzoate?
methyl 3-[(4-bromothiophene-2-carbonyl)amino]-5-fluorobenzoate has a molecular weight of 358.19 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-bromothiophene-2-carbonyl)amino]-5-fluorobenzoate is sourced from PubChem (CID 169144620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).