ethyl 2-amino-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate

C16H15F3N2O3S — CID 1117632

IUPACethyl 2-amino-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C16H15F3N2O3S/c1-3-24-15(23)11-8(2)12(25-13(11)20)14(22)21-10-6-4-5-9(7-10)16(17,18)19/h4-7H,3,20H2,1-2H3,(H,21,22)
InChIKeyYCPDCUNGUSTFAR-UHFFFAOYSA-N
MW372.37 g/mol
LogP4.09
Rot. Bonds4

About ethyl 2-amino-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate

ethyl 2-amino-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate (PubChem CID 1117632) has the molecular formula C16H15F3N2O3S and a molecular weight of 372.37 g/mol. Its IUPAC name is ethyl 2-amino-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
PubChem CID1117632
Molecular FormulaC16H15F3N2O3S
Molecular Weight372.37 g/mol
Exact Mass372.08
IUPAC Nameethyl 2-amino-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C16H15F3N2O3S/c1-3-24-15(23)11-8(2)12(25-13(11)20)14(22)21-10-6-4-5-9(7-10)16(17,18)19/h4-7H,3,20H2,1-2H3,(H,21,22)
InChIKeyYCPDCUNGUSTFAR-UHFFFAOYSA-N
XLogP4.09
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate (CID 1117632) is ethyl 2-amino-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate is CCOC(=O)c1c(N)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of ethyl 2-amino-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate?
The InChIKey is YCPDCUNGUSTFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3S/c1-3-24-15(23)11-8(2)12(25-13(11)20)14(22)21-10-6-4-5-9(7-10)16(17,18)19/h4-7H,3,20H2,1-2H3,(H,21,22).
What are the key properties of ethyl 2-amino-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate?
ethyl 2-amino-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate has a molecular weight of 372.37 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate is sourced from PubChem (CID 1117632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).