methyl 3-(2,4,5-trichlorophenyl)thiophene-2-carboxylate

C12H7Cl3O2S — CID 134634500

IUPACmethyl 3-(2,4,5-trichlorophenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H7Cl3O2S/c1-17-12(16)11-6(2-3-18-11)7-4-9(14)10(15)5-8(7)13/h2-5H,1H3
InChIKeyCGYMICPMJHPKNY-UHFFFAOYSA-N
MW321.61 g/mol
LogP5.16
Rot. Bonds2

About methyl 3-(2,4,5-trichlorophenyl)thiophene-2-carboxylate

methyl 3-(2,4,5-trichlorophenyl)thiophene-2-carboxylate (PubChem CID 134634500) has the molecular formula C12H7Cl3O2S and a molecular weight of 321.61 g/mol. Its IUPAC name is methyl 3-(2,4,5-trichlorophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,4,5-trichlorophenyl)thiophene-2-carboxylate
PubChem CID134634500
Molecular FormulaC12H7Cl3O2S
Molecular Weight321.61 g/mol
Exact Mass319.92
IUPAC Namemethyl 3-(2,4,5-trichlorophenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H7Cl3O2S/c1-17-12(16)11-6(2-3-18-11)7-4-9(14)10(15)5-8(7)13/h2-5H,1H3
InChIKeyCGYMICPMJHPKNY-UHFFFAOYSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.61
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-fluorophenyl)thiophene-2-carboxylate
CID 90686203
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
methyl 3-(5-acetylfuran-2-yl)thiophene-2-carboxylate
CID 2739697
methyl 3-(hydroxyamino)thiophene-2-carboxylate
CID 90258603
methyl 3-(methylamino)thiophene-2-carboxylate
CID 19005896
methyl 3-(5-methyl-1H-1,2,4-triazol-3-yl)thiophene-2-carboxylate
CID 166607538
methyl 3-[(3,4-dichlorophenyl)methylsulfamoyl]thiophene-2-carboxylate
CID 5017680
methyl 3-(trideuteriomethyl)thiophene-2-carboxylate
CID 155662295
3-(2,5-dichlorophenyl)thiophene-2-carboxylic acid
CID 63798371
methyl 3-[(5-chloro-2-hydroxybenzoyl)amino]thiophene-2-carboxylate
CID 28881765
methyl 3-carbonochloridothioyloxythiophene-2-carboxylate
CID 21291808
methyl 3-[(2,5-dichlorophenyl)sulfonylamino]thiophene-2-carboxylate
CID 1358389

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4,5-trichlorophenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(2,4,5-trichlorophenyl)thiophene-2-carboxylate (CID 134634500) is methyl 3-(2,4,5-trichlorophenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2,4,5-trichlorophenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2,4,5-trichlorophenyl)thiophene-2-carboxylate is COC(=O)c1sccc1-c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of methyl 3-(2,4,5-trichlorophenyl)thiophene-2-carboxylate?
The InChIKey is CGYMICPMJHPKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl3O2S/c1-17-12(16)11-6(2-3-18-11)7-4-9(14)10(15)5-8(7)13/h2-5H,1H3.
What are the key properties of methyl 3-(2,4,5-trichlorophenyl)thiophene-2-carboxylate?
methyl 3-(2,4,5-trichlorophenyl)thiophene-2-carboxylate has a molecular weight of 321.61 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4,5-trichlorophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 134634500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).