ethyl 5-acetyl-2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate

C19H20BrNO5S — CID 1115298

IUPACethyl 5-acetyl-2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(Br)c(C)c2)sc(C(C)=O)c1C
InChIInChI=1S/C19H20BrNO5S/c1-5-25-19(24)16-11(3)17(12(4)22)27-18(16)21-15(23)9-26-13-6-7-14(20)10(2)8-13/h6-8H,5,9H2,1-4H3,(H,21,23)
InChIKeyKEJBLOWRYCGELG-UHFFFAOYSA-N
MW454.34 g/mol
LogP4.52
Rot. Bonds7

About ethyl 5-acetyl-2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 1115298) has the molecular formula C19H20BrNO5S and a molecular weight of 454.34 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID1115298
Molecular FormulaC19H20BrNO5S
Molecular Weight454.34 g/mol
Exact Mass453.02
IUPAC Nameethyl 5-acetyl-2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(Br)c(C)c2)sc(C(C)=O)c1C
InChIInChI=1S/C19H20BrNO5S/c1-5-25-19(24)16-11(3)17(12(4)22)27-18(16)21-15(23)9-26-13-6-7-14(20)10(2)8-13/h6-8H,5,9H2,1-4H3,(H,21,23)
InChIKeyKEJBLOWRYCGELG-UHFFFAOYSA-N
XLogP4.52
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.34
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-acetyl-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1112443
diethyl 3-methyl-5-[[2-(3-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 1112453
ethyl 2-[[2-(4-acetylphenoxy)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 7763825
ethyl 5-carbamoyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1000827
ethyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 7794752
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19180816
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259
ethyl 5-acetyl-4-methyl-2-[[2-(4-methylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2506323
ethyl 4,5-dimethyl-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 5071821
2-O-benzyl 4-O-ethyl 5-[[2-(4-ethylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693867
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate (CID 1115298) is ethyl 5-acetyl-2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2ccc(Br)c(C)c2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is KEJBLOWRYCGELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO5S/c1-5-25-19(24)16-11(3)17(12(4)22)27-18(16)21-15(23)9-26-13-6-7-14(20)10(2)8-13/h6-8H,5,9H2,1-4H3,(H,21,23).
What are the key properties of ethyl 5-acetyl-2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 454.34 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1115298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).