ethyl 5-(3-fluoropropylcarbamoylamino)-3-methylthiophene-2-carboxylate

C12H17FN2O3S — CID 71914834

IUPACethyl 5-(3-fluoropropylcarbamoylamino)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)NCCCF)cc1C
InChIInChI=1S/C12H17FN2O3S/c1-3-18-11(16)10-8(2)7-9(19-10)15-12(17)14-6-4-5-13/h7H,3-6H2,1-2H3,(H2,14,15,17)
InChIKeyBNNHMZCGFCGLOK-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.71
Rot. Bonds6

About ethyl 5-(3-fluoropropylcarbamoylamino)-3-methylthiophene-2-carboxylate

ethyl 5-(3-fluoropropylcarbamoylamino)-3-methylthiophene-2-carboxylate (PubChem CID 71914834) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is ethyl 5-(3-fluoropropylcarbamoylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-fluoropropylcarbamoylamino)-3-methylthiophene-2-carboxylate
PubChem CID71914834
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Nameethyl 5-(3-fluoropropylcarbamoylamino)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)NCCCF)cc1C
InChIInChI=1S/C12H17FN2O3S/c1-3-18-11(16)10-8(2)7-9(19-10)15-12(17)14-6-4-5-13/h7H,3-6H2,1-2H3,(H2,14,15,17)
InChIKeyBNNHMZCGFCGLOK-UHFFFAOYSA-N
XLogP2.71
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-fluoropropylcarbamoylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-(3-fluoropropylcarbamoylamino)-3-methylthiophene-2-carboxylate (CID 71914834) is ethyl 5-(3-fluoropropylcarbamoylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(3-fluoropropylcarbamoylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(3-fluoropropylcarbamoylamino)-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)NCCCF)cc1C.
What is the InChIKey of ethyl 5-(3-fluoropropylcarbamoylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is BNNHMZCGFCGLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-3-18-11(16)10-8(2)7-9(19-10)15-12(17)14-6-4-5-13/h7H,3-6H2,1-2H3,(H2,14,15,17).
What are the key properties of ethyl 5-(3-fluoropropylcarbamoylamino)-3-methylthiophene-2-carboxylate?
ethyl 5-(3-fluoropropylcarbamoylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 288.34 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-fluoropropylcarbamoylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 71914834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).