methyl 4-(4-bromophenyl)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate

C23H22BrNO5S — CID 19227680

IUPACmethyl 4-(4-bromophenyl)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCOc1ccccc1OCC(=O)Nc1sc(C)c(-c2ccc(Br)cc2)c1C(=O)OC
InChIInChI=1S/C23H22BrNO5S/c1-4-29-17-7-5-6-8-18(17)30-13-19(26)25-22-21(23(27)28-3)20(14(2)31-22)15-9-11-16(24)12-10-15/h5-12H,4,13H2,1-3H3,(H,25,26)
InChIKeyKEJDGRXIUMVUBR-UHFFFAOYSA-N
MW504.40 g/mol
LogP5.69
Rot. Bonds8

About methyl 4-(4-bromophenyl)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate

methyl 4-(4-bromophenyl)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 19227680) has the molecular formula C23H22BrNO5S and a molecular weight of 504.40 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID19227680
Molecular FormulaC23H22BrNO5S
Molecular Weight504.40 g/mol
Exact Mass503.04
IUPAC Namemethyl 4-(4-bromophenyl)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCOc1ccccc1OCC(=O)Nc1sc(C)c(-c2ccc(Br)cc2)c1C(=O)OC
InChIInChI=1S/C23H22BrNO5S/c1-4-29-17-7-5-6-8-18(17)30-13-19(26)25-22-21(23(27)28-3)20(14(2)31-22)15-9-11-16(24)12-10-15/h5-12H,4,13H2,1-3H3,(H,25,26)
InChIKeyKEJDGRXIUMVUBR-UHFFFAOYSA-N
XLogP5.69
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.40
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19199901
methyl 2-[[2-(2-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19199917
methyl 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19228813
methyl 2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19217972
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-ethoxyphenoxy)acetamide
CID 19217365
methyl 2-[[2-(3-ethylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19199922
methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19199895
methyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22199568
methyl 4-(4-fluorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19228961
methyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 19226325
methyl 2-[(2-bromophenyl)carbamoylamino]-4-(4-ethoxyphenyl)-5-methylthiophene-3-carboxylate
CID 17217941
methyl 4-(4-bromophenyl)-2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylthiophene-3-carboxylate
CID 19228173

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate (CID 19227680) is methyl 4-(4-bromophenyl)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate is CCOc1ccccc1OCC(=O)Nc1sc(C)c(-c2ccc(Br)cc2)c1C(=O)OC.
What is the InChIKey of methyl 4-(4-bromophenyl)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is KEJDGRXIUMVUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO5S/c1-4-29-17-7-5-6-8-18(17)30-13-19(26)25-22-21(23(27)28-3)20(14(2)31-22)15-9-11-16(24)12-10-15/h5-12H,4,13H2,1-3H3,(H,25,26).
What are the key properties of methyl 4-(4-bromophenyl)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate?
methyl 4-(4-bromophenyl)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 504.40 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19227680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).