ethyl 4-(4-chlorophenyl)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate

C16H13ClF3NO3S — CID 1009192

IUPACethyl 4-(4-chlorophenyl)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(F)(F)F)sc(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClF3NO3S/c1-3-24-14(22)12-11(9-4-6-10(17)7-5-9)8(2)25-13(12)21-15(23)16(18,19)20/h4-7H,3H2,1-2H3,(H,21,23)
InChIKeyLDHROGOYWUKNKW-UHFFFAOYSA-N
MW391.80 g/mol
LogP5.05
Rot. Bonds4

About ethyl 4-(4-chlorophenyl)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate

ethyl 4-(4-chlorophenyl)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate (PubChem CID 1009192) has the molecular formula C16H13ClF3NO3S and a molecular weight of 391.80 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
PubChem CID1009192
Molecular FormulaC16H13ClF3NO3S
Molecular Weight391.80 g/mol
Exact Mass391.03
IUPAC Nameethyl 4-(4-chlorophenyl)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(F)(F)F)sc(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClF3NO3S/c1-3-24-14(22)12-11(9-4-6-10(17)7-5-9)8(2)25-13(12)21-15(23)16(18,19)20/h4-7H,3H2,1-2H3,(H,21,23)
InChIKeyLDHROGOYWUKNKW-UHFFFAOYSA-N
XLogP5.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.80
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate (CID 1009192) is ethyl 4-(4-chlorophenyl)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(F)(F)F)sc(C)c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate?
The InChIKey is LDHROGOYWUKNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO3S/c1-3-24-14(22)12-11(9-4-6-10(17)7-5-9)8(2)25-13(12)21-15(23)16(18,19)20/h4-7H,3H2,1-2H3,(H,21,23).
What are the key properties of ethyl 4-(4-chlorophenyl)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate?
ethyl 4-(4-chlorophenyl)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate has a molecular weight of 391.80 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-5-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 1009192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).