ethyl 5-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate

C19H19BrN2O4S — CID 1191383

IUPACethyl 5-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COc2c(C)cc(Br)cc2C)c(C#N)c1C
InChIInChI=1S/C19H19BrN2O4S/c1-5-25-19(24)17-12(4)14(8-21)18(27-17)22-15(23)9-26-16-10(2)6-13(20)7-11(16)3/h6-7H,5,9H2,1-4H3,(H,22,23)
InChIKeyYIMSNOCAAKSNOH-UHFFFAOYSA-N
MW451.34 g/mol
LogP4.50
Rot. Bonds6

About ethyl 5-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate

ethyl 5-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 1191383) has the molecular formula C19H19BrN2O4S and a molecular weight of 451.34 g/mol. Its IUPAC name is ethyl 5-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
PubChem CID1191383
Molecular FormulaC19H19BrN2O4S
Molecular Weight451.34 g/mol
Exact Mass450.02
IUPAC Nameethyl 5-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COc2c(C)cc(Br)cc2C)c(C#N)c1C
InChIInChI=1S/C19H19BrN2O4S/c1-5-25-19(24)17-12(4)14(8-21)18(27-17)22-15(23)9-26-16-10(2)6-13(20)7-11(16)3/h6-7H,5,9H2,1-4H3,(H,22,23)
InChIKeyYIMSNOCAAKSNOH-UHFFFAOYSA-N
XLogP4.50
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 55327356
ethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate
CID 17113838
ethyl 4-cyano-3-methyl-5-[(2-methylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 123304418
ethyl 4-cyano-5-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16848206
ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 731725
ethyl 4-cyano-3-methyl-5-[(2-thiophen-2-ylacetyl)amino]thiophene-2-carboxylate
CID 41340120
ethyl 4-cyano-5-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3-methylthiophene-2-carboxylate
CID 17314592
ethyl 4-cyano-3-methyl-5-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-2-carboxylate
CID 23774614
ethyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
CID 3337210
ethyl 5-[[2-(5-bromo-2,3-dioxoindol-1-yl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 5191221
ethyl 5-[[2-(1-adamantyl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 2960383
ethyl 5-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]-4-cyano-3-methylthiophene-2-carboxylate
CID 4199458

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate (CID 1191383) is ethyl 5-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)COc2c(C)cc(Br)cc2C)c(C#N)c1C.
What is the InChIKey of ethyl 5-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is YIMSNOCAAKSNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4S/c1-5-25-19(24)17-12(4)14(8-21)18(27-17)22-15(23)9-26-16-10(2)6-13(20)7-11(16)3/h6-7H,5,9H2,1-4H3,(H,22,23).
What are the key properties of ethyl 5-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
ethyl 5-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 451.34 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 1191383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).