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

C9H7F3N2O4S — CID 90989521

IUPACcarbamoyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophene-3-carboxylate
SMILESNC(=O)OC(=O)c1csc(CNC(=O)C(F)(F)F)c1
InChIInChI=1S/C9H7F3N2O4S/c10-9(11,12)7(16)14-2-5-1-4(3-19-5)6(15)18-8(13)17/h1,3H,2H2,(H2,13,17)(H,14,16)
InChIKeyMMENOFIFWPRSHH-UHFFFAOYSA-N
MW296.23 g/mol
LogP1.16
Rot. Bonds3

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

carbamoyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophene-3-carboxylate (PubChem CID 90989521) has the molecular formula C9H7F3N2O4S and a molecular weight of 296.23 g/mol. Its IUPAC name is carbamoyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophene-3-carboxylate
PubChem CID90989521
Molecular FormulaC9H7F3N2O4S
Molecular Weight296.23 g/mol
Exact Mass296.01
IUPAC Namecarbamoyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophene-3-carboxylate
SMILESNC(=O)OC(=O)c1csc(CNC(=O)C(F)(F)F)c1
InChIInChI=1S/C9H7F3N2O4S/c10-9(11,12)7(16)14-2-5-1-4(3-19-5)6(15)18-8(13)17/h1,3H,2H2,(H2,13,17)(H,14,16)
InChIKeyMMENOFIFWPRSHH-UHFFFAOYSA-N
XLogP1.16
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 51.16
H-Bond Donors ≤ 52
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 carbamoyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophene-3-carboxylate?
The IUPAC name of carbamoyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophene-3-carboxylate (CID 90989521) is carbamoyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophene-3-carboxylate.
What is the SMILES notation for carbamoyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophene-3-carboxylate?
The canonical SMILES for carbamoyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophene-3-carboxylate is NC(=O)OC(=O)c1csc(CNC(=O)C(F)(F)F)c1.
What is the InChIKey of carbamoyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophene-3-carboxylate?
The InChIKey is MMENOFIFWPRSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O4S/c10-9(11,12)7(16)14-2-5-1-4(3-19-5)6(15)18-8(13)17/h1,3H,2H2,(H2,13,17)(H,14,16).
What are the key properties of carbamoyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophene-3-carboxylate?
carbamoyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophene-3-carboxylate has a molecular weight of 296.23 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophene-3-carboxylate is sourced from PubChem (CID 90989521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).