methyl 2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiophene-3-carboxylate

C14H10Cl3NO4S — CID 55812005

IUPACmethyl 2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H10Cl3NO4S/c1-21-14(20)7-2-3-23-13(7)18-12(19)6-22-11-5-9(16)8(15)4-10(11)17/h2-5H,6H2,1H3,(H,18,19)
InChIKeyYLNRERKIOWIILL-UHFFFAOYSA-N
MW394.66 g/mol
LogP4.51
Rot. Bonds5

About methyl 2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiophene-3-carboxylate

methyl 2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiophene-3-carboxylate (PubChem CID 55812005) has the molecular formula C14H10Cl3NO4S and a molecular weight of 394.66 g/mol. Its IUPAC name is methyl 2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiophene-3-carboxylate
PubChem CID55812005
Molecular FormulaC14H10Cl3NO4S
Molecular Weight394.66 g/mol
Exact Mass392.94
IUPAC Namemethyl 2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H10Cl3NO4S/c1-21-14(20)7-2-3-23-13(7)18-12(19)6-22-11-5-9(16)8(15)4-10(11)17/h2-5H,6H2,1H3,(H,18,19)
InChIKeyYLNRERKIOWIILL-UHFFFAOYSA-N
XLogP4.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.66
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiophene-3-carboxylate (CID 55812005) is methyl 2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiophene-3-carboxylate is COC(=O)c1ccsc1NC(=O)COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of methyl 2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is YLNRERKIOWIILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3NO4S/c1-21-14(20)7-2-3-23-13(7)18-12(19)6-22-11-5-9(16)8(15)4-10(11)17/h2-5H,6H2,1H3,(H,18,19).
What are the key properties of methyl 2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiophene-3-carboxylate?
methyl 2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 394.66 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 55812005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).