methyl 5-iodo-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate

C8H5F3INO3S — CID 56965790

IUPACmethyl 5-iodo-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(I)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C8H5F3INO3S/c1-16-6(14)5-3(2-4(12)17-5)13-7(15)8(9,10)11/h2H,1H3,(H,13,15)
InChIKeyWYGAZUSVRUWTGD-UHFFFAOYSA-N
MW379.10 g/mol
LogP2.64
Rot. Bonds2

About methyl 5-iodo-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate

methyl 5-iodo-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate (PubChem CID 56965790) has the molecular formula C8H5F3INO3S and a molecular weight of 379.10 g/mol. Its IUPAC name is methyl 5-iodo-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-iodo-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate
PubChem CID56965790
Molecular FormulaC8H5F3INO3S
Molecular Weight379.10 g/mol
Exact Mass378.90
IUPAC Namemethyl 5-iodo-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(I)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C8H5F3INO3S/c1-16-6(14)5-3(2-4(12)17-5)13-7(15)8(9,10)11/h2H,1H3,(H,13,15)
InChIKeyWYGAZUSVRUWTGD-UHFFFAOYSA-N
XLogP2.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.10
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-iodo-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-iodo-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate (CID 56965790) is methyl 5-iodo-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-iodo-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-iodo-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate is COC(=O)c1sc(I)cc1NC(=O)C(F)(F)F.
What is the InChIKey of methyl 5-iodo-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate?
The InChIKey is WYGAZUSVRUWTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3INO3S/c1-16-6(14)5-3(2-4(12)17-5)13-7(15)8(9,10)11/h2H,1H3,(H,13,15).
What are the key properties of methyl 5-iodo-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate?
methyl 5-iodo-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate has a molecular weight of 379.10 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-iodo-3-[(2,2,2-trifluoroacetyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 56965790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).