ethyl 4-(4-bromophenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate

C15H11BrF3NO3S — CID 4180955

IUPACethyl 4-(4-bromophenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C(F)(F)F
InChIInChI=1S/C15H11BrF3NO3S/c1-2-23-13(21)11-10(8-3-5-9(16)6-4-8)7-24-12(11)20-14(22)15(17,18)19/h3-7H,2H2,1H3,(H,20,22)
InChIKeyJKZYESAYZFFNIR-UHFFFAOYSA-N
MW422.22 g/mol
LogP4.86
Rot. Bonds4

About ethyl 4-(4-bromophenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate

ethyl 4-(4-bromophenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate (PubChem CID 4180955) has the molecular formula C15H11BrF3NO3S and a molecular weight of 422.22 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
PubChem CID4180955
Molecular FormulaC15H11BrF3NO3S
Molecular Weight422.22 g/mol
Exact Mass420.96
IUPAC Nameethyl 4-(4-bromophenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C(F)(F)F
InChIInChI=1S/C15H11BrF3NO3S/c1-2-23-13(21)11-10(8-3-5-9(16)6-4-8)7-24-12(11)20-14(22)15(17,18)19/h3-7H,2H2,1H3,(H,20,22)
InChIKeyJKZYESAYZFFNIR-UHFFFAOYSA-N
XLogP4.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 54.86
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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Related Compounds

ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 2305901
ethyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate
CID 4549710
ethyl 4-(4-bromophenyl)-2-[[2-(diethylamino)acetyl]amino]thiophene-3-carboxylate
CID 2411943
ethyl 4-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 895440
ethyl 4-(furan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 5150893
ethyl 4-(4-bromophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4549887
ethyl 4-(4-bromophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 6248037
methyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate
CID 4200950
methyl 4-(4-bromophenyl)-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate
CID 4280410
ethyl 2-acetamido-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 735051
ethyl 4-(4-bromophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxylate
CID 4095038
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 3248720

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate (CID 4180955) is ethyl 4-(4-bromophenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C(F)(F)F.
What is the InChIKey of ethyl 4-(4-bromophenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate?
The InChIKey is JKZYESAYZFFNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF3NO3S/c1-2-23-13(21)11-10(8-3-5-9(16)6-4-8)7-24-12(11)20-14(22)15(17,18)19/h3-7H,2H2,1H3,(H,20,22).
What are the key properties of ethyl 4-(4-bromophenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate?
ethyl 4-(4-bromophenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate has a molecular weight of 422.22 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 4180955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).