methyl 4-(4-bromophenyl)-5-methyl-2-[[2-(2-phenylethyl)benzoyl]amino]thiophene-3-carboxylate

C28H24BrNO3S — CID 19226199

IUPACmethyl 4-(4-bromophenyl)-5-methyl-2-[[2-(2-phenylethyl)benzoyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2CCc2ccccc2)sc(C)c1-c1ccc(Br)cc1
InChIInChI=1S/C28H24BrNO3S/c1-18-24(21-14-16-22(29)17-15-21)25(28(32)33-2)27(34-18)30-26(31)23-11-7-6-10-20(23)13-12-19-8-4-3-5-9-19/h3-11,14-17H,12-13H2,1-2H3,(H,30,31)
InChIKeyQLPHEBILLHEJKA-UHFFFAOYSA-N
MW534.48 g/mol
LogP7.31
Rot. Bonds7

About methyl 4-(4-bromophenyl)-5-methyl-2-[[2-(2-phenylethyl)benzoyl]amino]thiophene-3-carboxylate

methyl 4-(4-bromophenyl)-5-methyl-2-[[2-(2-phenylethyl)benzoyl]amino]thiophene-3-carboxylate (PubChem CID 19226199) has the molecular formula C28H24BrNO3S and a molecular weight of 534.48 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-5-methyl-2-[[2-(2-phenylethyl)benzoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-5-methyl-2-[[2-(2-phenylethyl)benzoyl]amino]thiophene-3-carboxylate
PubChem CID19226199
Molecular FormulaC28H24BrNO3S
Molecular Weight534.48 g/mol
Exact Mass533.07
IUPAC Namemethyl 4-(4-bromophenyl)-5-methyl-2-[[2-(2-phenylethyl)benzoyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2CCc2ccccc2)sc(C)c1-c1ccc(Br)cc1
InChIInChI=1S/C28H24BrNO3S/c1-18-24(21-14-16-22(29)17-15-21)25(28(32)33-2)27(34-18)30-26(31)23-11-7-6-10-20(23)13-12-19-8-4-3-5-9-19/h3-11,14-17H,12-13H2,1-2H3,(H,30,31)
InChIKeyQLPHEBILLHEJKA-UHFFFAOYSA-N
XLogP7.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.48
LogP ≤ 57.31
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

methyl 4-(4-bromophenyl)-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 19199959
methyl 4-(4-bromophenyl)-5-methyl-2-[(2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 19199830
methyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 19227407
methyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 19226325
methyl 4-(4-bromophenyl)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19227680
methyl 4-(4-bromophenyl)-2-[(3-chlorophenyl)carbamoylamino]-5-methylthiophene-3-carboxylate
CID 19227546
propyl 2-[(2-chlorobenzoyl)amino]-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
CID 3610552
methyl 4-(4-bromophenyl)-2-[(2-chloro-4-nitrobenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 19226572
methyl 2-[(2-bromophenyl)carbamoylamino]-4-(4-ethoxyphenyl)-5-methylthiophene-3-carboxylate
CID 17217941
methyl 2-(2-phenylethyl)benzoate
CID 59701000
methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19649674
methyl 4-(3-chlorophenyl)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 19210507

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-5-methyl-2-[[2-(2-phenylethyl)benzoyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-5-methyl-2-[[2-(2-phenylethyl)benzoyl]amino]thiophene-3-carboxylate (CID 19226199) is methyl 4-(4-bromophenyl)-5-methyl-2-[[2-(2-phenylethyl)benzoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-5-methyl-2-[[2-(2-phenylethyl)benzoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-5-methyl-2-[[2-(2-phenylethyl)benzoyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccccc2CCc2ccccc2)sc(C)c1-c1ccc(Br)cc1.
What is the InChIKey of methyl 4-(4-bromophenyl)-5-methyl-2-[[2-(2-phenylethyl)benzoyl]amino]thiophene-3-carboxylate?
The InChIKey is QLPHEBILLHEJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrNO3S/c1-18-24(21-14-16-22(29)17-15-21)25(28(32)33-2)27(34-18)30-26(31)23-11-7-6-10-20(23)13-12-19-8-4-3-5-9-19/h3-11,14-17H,12-13H2,1-2H3,(H,30,31).
What are the key properties of methyl 4-(4-bromophenyl)-5-methyl-2-[[2-(2-phenylethyl)benzoyl]amino]thiophene-3-carboxylate?
methyl 4-(4-bromophenyl)-5-methyl-2-[[2-(2-phenylethyl)benzoyl]amino]thiophene-3-carboxylate has a molecular weight of 534.48 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)-5-methyl-2-[[2-(2-phenylethyl)benzoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19226199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).