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

C18H20BrNO4S — CID 978741

IUPACethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(C)cc2Br)sc(C)c1C
InChIInChI=1S/C18H20BrNO4S/c1-5-23-18(22)16-11(3)12(4)25-17(16)20-15(21)9-24-14-7-6-10(2)8-13(14)19/h6-8H,5,9H2,1-4H3,(H,20,21)
InChIKeyNHGOFNHGQDFEKK-UHFFFAOYSA-N
MW426.33 g/mol
LogP4.63
Rot. Bonds6

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

ethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 978741) has the molecular formula C18H20BrNO4S and a molecular weight of 426.33 g/mol. Its IUPAC name is ethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID978741
Molecular FormulaC18H20BrNO4S
Molecular Weight426.33 g/mol
Exact Mass425.03
IUPAC Nameethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(C)cc2Br)sc(C)c1C
InChIInChI=1S/C18H20BrNO4S/c1-5-23-18(22)16-11(3)12(4)25-17(16)20-15(21)9-24-14-7-6-10(2)8-13(14)19/h6-8H,5,9H2,1-4H3,(H,20,21)
InChIKeyNHGOFNHGQDFEKK-UHFFFAOYSA-N
XLogP4.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1271174
ethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 986403
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 969209
2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 4960663
ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 28692626
2-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 3482744
ethyl 4,5-dimethyl-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 5071821
ethyl 4,5-dimethyl-2-[[2-[2-(3-methylphenoxy)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 8910414
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
diethyl 3-methyl-5-[[2-(3-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 1112453
ethyl 2-[[2-(4-formylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 23410335
ethyl 4,5-dimethyl-2-[[2-(4-propanoylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 8604745

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 978741) is ethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2ccc(C)cc2Br)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is NHGOFNHGQDFEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4S/c1-5-23-18(22)16-11(3)12(4)25-17(16)20-15(21)9-24-14-7-6-10(2)8-13(14)19/h6-8H,5,9H2,1-4H3,(H,20,21).
What are the key properties of ethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 426.33 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 978741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).