methyl 4-(4-bromophenyl)-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate

C14H9BrCl3NO3S — CID 4280410

IUPACmethyl 4-(4-bromophenyl)-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H9BrCl3NO3S/c1-22-12(20)10-9(7-2-4-8(15)5-3-7)6-23-11(10)19-13(21)14(16,17)18/h2-6H,1H3,(H,19,21)
InChIKeyMPZONWHFPIGXOE-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.27
Rot. Bonds3

About methyl 4-(4-bromophenyl)-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate

methyl 4-(4-bromophenyl)-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate (PubChem CID 4280410) has the molecular formula C14H9BrCl3NO3S and a molecular weight of 457.56 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate
PubChem CID4280410
Molecular FormulaC14H9BrCl3NO3S
Molecular Weight457.56 g/mol
Exact Mass454.86
IUPAC Namemethyl 4-(4-bromophenyl)-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H9BrCl3NO3S/c1-22-12(20)10-9(7-2-4-8(15)5-3-7)6-23-11(10)19-13(21)14(16,17)18/h2-6H,1H3,(H,19,21)
InChIKeyMPZONWHFPIGXOE-UHFFFAOYSA-N
XLogP5.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate
CID 3267433
methyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]thiophene-3-carboxylate
CID 4088675
methyl 4-(4-bromophenyl)-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate
CID 4578227
methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 3653251
methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3280060
ethyl 4-(4-bromophenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 4180955
methyl 4-(4-bromophenyl)-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate
CID 1000679
(1S,6S)-6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1350067
(1S,6R)-6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1350068
methyl 4-(4-bromophenyl)-2-[3-(2-chlorophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4583734
methyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3420148

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate (CID 4280410) is methyl 4-(4-bromophenyl)-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of methyl 4-(4-bromophenyl)-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate?
The InChIKey is MPZONWHFPIGXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl3NO3S/c1-22-12(20)10-9(7-2-4-8(15)5-3-7)6-23-11(10)19-13(21)14(16,17)18/h2-6H,1H3,(H,19,21).
What are the key properties of methyl 4-(4-bromophenyl)-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate?
methyl 4-(4-bromophenyl)-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate has a molecular weight of 457.56 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 4280410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).