methyl 4-bromo-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carboxylate

C13H9BrCl2O3S — CID 67502528

IUPACmethyl 4-bromo-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(Cl)cc2Cl)c(Br)c1OC
InChIInChI=1S/C13H9BrCl2O3S/c1-18-10-9(14)11(20-12(10)13(17)19-2)7-4-3-6(15)5-8(7)16/h3-5H,1-2H3
InChIKeyBCBYCEDMABSCRJ-UHFFFAOYSA-N
MW396.09 g/mol
LogP5.28
Rot. Bonds3

About methyl 4-bromo-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carboxylate

methyl 4-bromo-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carboxylate (PubChem CID 67502528) has the molecular formula C13H9BrCl2O3S and a molecular weight of 396.09 g/mol. Its IUPAC name is methyl 4-bromo-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carboxylate
PubChem CID67502528
Molecular FormulaC13H9BrCl2O3S
Molecular Weight396.09 g/mol
Exact Mass393.88
IUPAC Namemethyl 4-bromo-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(Cl)cc2Cl)c(Br)c1OC
InChIInChI=1S/C13H9BrCl2O3S/c1-18-10-9(14)11(20-12(10)13(17)19-2)7-4-3-6(15)5-8(7)16/h3-5H,1-2H3
InChIKeyBCBYCEDMABSCRJ-UHFFFAOYSA-N
XLogP5.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.09
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-bromo-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-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

methyl 6-chloro-2-(2,4-dichlorophenyl)thieno[3,2-b]furan-5-carboxylate
CID 132590869
3-amino-5-(2,4-dichlorophenyl)-4-methylthiophene-2-carboxylic acid
CID 83035980
methyl 2-(2,4-dichlorophenyl)-6-fluorobenzoate
CID 119010018
methyl 2-bromo-5-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 141449706
methyl 5-(2,4-dichlorophenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 133093032
methyl 5-(2,4-dichlorophenyl)-6-oxo-1H-pyridine-2-carboxylate
CID 133092788
3-(2,4-dichlorophenyl)-5-methoxybenzoic acid
CID 53227681
methyl 5-acetyl-2-(2-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 106696025
methyl 2-[(5-bromothiophene-2-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylate
CID 2167835
methyl 5-chloro-3-fluorothiophene-2-carboxylate
CID 71425499
2-bromo-4-(2,4-dichlorophenyl)-1,3-thiazole-5-carboxylic acid
CID 58094854
methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-ethylthiophene-2-carboxylate
CID 81295830

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carboxylate (CID 67502528) is methyl 4-bromo-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(Cl)cc2Cl)c(Br)c1OC.
What is the InChIKey of methyl 4-bromo-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carboxylate?
The InChIKey is BCBYCEDMABSCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2O3S/c1-18-10-9(14)11(20-12(10)13(17)19-2)7-4-3-6(15)5-8(7)16/h3-5H,1-2H3.
What are the key properties of methyl 4-bromo-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carboxylate?
methyl 4-bromo-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carboxylate has a molecular weight of 396.09 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-(2,4-dichlorophenyl)-3-methoxythiophene-2-carboxylate is sourced from PubChem (CID 67502528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).