methyl 4-(2,2,3,3,3-pentafluoropropanoylamino)thiophene-2-carboxylate

C9H6F5NO3S — CID 166373727

IUPACmethyl 4-(2,2,3,3,3-pentafluoropropanoylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)C(F)(F)C(F)(F)F)cs1
InChIInChI=1S/C9H6F5NO3S/c1-18-6(16)5-2-4(3-19-5)15-7(17)8(10,11)9(12,13)14/h2-3H,1H3,(H,15,17)
InChIKeyIYHQQQGGSZNXTB-UHFFFAOYSA-N
MW303.21 g/mol
LogP2.67
Rot. Bonds3

About methyl 4-(2,2,3,3,3-pentafluoropropanoylamino)thiophene-2-carboxylate

methyl 4-(2,2,3,3,3-pentafluoropropanoylamino)thiophene-2-carboxylate (PubChem CID 166373727) has the molecular formula C9H6F5NO3S and a molecular weight of 303.21 g/mol. Its IUPAC name is methyl 4-(2,2,3,3,3-pentafluoropropanoylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,2,3,3,3-pentafluoropropanoylamino)thiophene-2-carboxylate
PubChem CID166373727
Molecular FormulaC9H6F5NO3S
Molecular Weight303.21 g/mol
Exact Mass303.00
IUPAC Namemethyl 4-(2,2,3,3,3-pentafluoropropanoylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)C(F)(F)C(F)(F)F)cs1
InChIInChI=1S/C9H6F5NO3S/c1-18-6(16)5-2-4(3-19-5)15-7(17)8(10,11)9(12,13)14/h2-3H,1H3,(H,15,17)
InChIKeyIYHQQQGGSZNXTB-UHFFFAOYSA-N
XLogP2.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2,3,3,3-pentafluoropropanoylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 4-(2,2,3,3,3-pentafluoropropanoylamino)thiophene-2-carboxylate (CID 166373727) is methyl 4-(2,2,3,3,3-pentafluoropropanoylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(2,2,3,3,3-pentafluoropropanoylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-(2,2,3,3,3-pentafluoropropanoylamino)thiophene-2-carboxylate is COC(=O)c1cc(NC(=O)C(F)(F)C(F)(F)F)cs1.
What is the InChIKey of methyl 4-(2,2,3,3,3-pentafluoropropanoylamino)thiophene-2-carboxylate?
The InChIKey is IYHQQQGGSZNXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5NO3S/c1-18-6(16)5-2-4(3-19-5)15-7(17)8(10,11)9(12,13)14/h2-3H,1H3,(H,15,17).
What are the key properties of methyl 4-(2,2,3,3,3-pentafluoropropanoylamino)thiophene-2-carboxylate?
methyl 4-(2,2,3,3,3-pentafluoropropanoylamino)thiophene-2-carboxylate has a molecular weight of 303.21 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2,3,3,3-pentafluoropropanoylamino)thiophene-2-carboxylate is sourced from PubChem (CID 166373727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).