methyl 3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]thiophene-2-carboxylate

C10H8F3NO4S — CID 2807590

IUPACmethyl 3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C10H8F3NO4S/c1-18-9(17)8-5(2-3-19-8)14-7(16)4-6(15)10(11,12)13/h2-3H,4H2,1H3,(H,14,16)
InChIKeyMZUANQOXNYKOLG-UHFFFAOYSA-N
MW295.24 g/mol
LogP1.99
Rot. Bonds4

About methyl 3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]thiophene-2-carboxylate

methyl 3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]thiophene-2-carboxylate (PubChem CID 2807590) has the molecular formula C10H8F3NO4S and a molecular weight of 295.24 g/mol. Its IUPAC name is methyl 3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]thiophene-2-carboxylate
PubChem CID2807590
Molecular FormulaC10H8F3NO4S
Molecular Weight295.24 g/mol
Exact Mass295.01
IUPAC Namemethyl 3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C10H8F3NO4S/c1-18-9(17)8-5(2-3-19-8)14-7(16)4-6(15)10(11,12)13/h2-3H,4H2,1H3,(H,14,16)
InChIKeyMZUANQOXNYKOLG-UHFFFAOYSA-N
XLogP1.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]thiophene-2-carboxylate (CID 2807590) is methyl 3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CC(=O)C(F)(F)F.
What is the InChIKey of methyl 3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]thiophene-2-carboxylate?
The InChIKey is MZUANQOXNYKOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO4S/c1-18-9(17)8-5(2-3-19-8)14-7(16)4-6(15)10(11,12)13/h2-3H,4H2,1H3,(H,14,16).
What are the key properties of methyl 3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]thiophene-2-carboxylate?
methyl 3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]thiophene-2-carboxylate has a molecular weight of 295.24 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 2807590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).