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

C17H14BrFN2O4S — CID 55327356

IUPACethyl 5-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COc2ccc(Br)cc2F)c(C#N)c1C
InChIInChI=1S/C17H14BrFN2O4S/c1-3-24-17(23)15-9(2)11(7-20)16(26-15)21-14(22)8-25-13-5-4-10(18)6-12(13)19/h4-6H,3,8H2,1-2H3,(H,21,22)
InChIKeySYVGMSJUKRVQFA-UHFFFAOYSA-N
MW441.28 g/mol
LogP4.02
Rot. Bonds6

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

ethyl 5-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 55327356) has the molecular formula C17H14BrFN2O4S and a molecular weight of 441.28 g/mol. Its IUPAC name is ethyl 5-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
PubChem CID55327356
Molecular FormulaC17H14BrFN2O4S
Molecular Weight441.28 g/mol
Exact Mass439.98
IUPAC Nameethyl 5-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COc2ccc(Br)cc2F)c(C#N)c1C
InChIInChI=1S/C17H14BrFN2O4S/c1-3-24-17(23)15-9(2)11(7-20)16(26-15)21-14(22)8-25-13-5-4-10(18)6-12(13)19/h4-6H,3,8H2,1-2H3,(H,21,22)
InChIKeySYVGMSJUKRVQFA-UHFFFAOYSA-N
XLogP4.02
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 5-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 1191383
ethyl 5-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]-4-cyano-3-methylthiophene-2-carboxylate
CID 4199458
ethyl 4-cyano-5-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16848206
ethyl 5-[[2-(5-bromo-2,3-dioxoindol-1-yl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 5191221
ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014
ethyl 4-cyano-3-methyl-5-[(2-methylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 123304418
ethyl 4-cyano-3-methyl-5-[(2-thiophen-2-ylacetyl)amino]thiophene-2-carboxylate
CID 41340120
methyl 4-carbamoyl-5-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 4766669
methyl 4-cyano-3-methyl-5-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate
CID 6456644
4-cyano-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N,N-diethyl-3-methylthiophene-2-carboxamide
CID 1131537
N-(5-amino-2-methylphenyl)-2-(4-bromo-2-fluorophenoxy)acetamide
CID 28971329
ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 731725

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate (CID 55327356) is ethyl 5-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)COc2ccc(Br)cc2F)c(C#N)c1C.
What is the InChIKey of ethyl 5-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is SYVGMSJUKRVQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O4S/c1-3-24-17(23)15-9(2)11(7-20)16(26-15)21-14(22)8-25-13-5-4-10(18)6-12(13)19/h4-6H,3,8H2,1-2H3,(H,21,22).
What are the key properties of ethyl 5-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
ethyl 5-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 441.28 g/mol, XLogP of 4.02, 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-fluorophenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 55327356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).