ethyl 5-acetyl-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate

C15H16BrN3O4S — CID 19524546

IUPACethyl 5-acetyl-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cc(Br)cn2)sc(C(C)=O)c1C
InChIInChI=1S/C15H16BrN3O4S/c1-4-23-15(22)12-8(2)13(9(3)20)24-14(12)18-11(21)7-19-6-10(16)5-17-19/h5-6H,4,7H2,1-3H3,(H,18,21)
InChIKeyPDJVTAQJYDCWDW-UHFFFAOYSA-N
MW414.28 g/mol
LogP3.03
Rot. Bonds6

About ethyl 5-acetyl-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 19524546) has the molecular formula C15H16BrN3O4S and a molecular weight of 414.28 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID19524546
Molecular FormulaC15H16BrN3O4S
Molecular Weight414.28 g/mol
Exact Mass413.00
IUPAC Nameethyl 5-acetyl-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cc(Br)cn2)sc(C(C)=O)c1C
InChIInChI=1S/C15H16BrN3O4S/c1-4-23-15(22)12-8(2)13(9(3)20)24-14(12)18-11(21)7-19-6-10(16)5-17-19/h5-6H,4,7H2,1-3H3,(H,18,21)
InChIKeyPDJVTAQJYDCWDW-UHFFFAOYSA-N
XLogP3.03
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-acetyl-2-[[2-(4-iodopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 5304724
dimethyl 5-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19524547
2-[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485425
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
ethyl 5-acetyl-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 2235627
ethyl 2-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19517144
ethyl 5-acetyl-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1112443
ethyl 5-acetyl-2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 5299762
ethyl 5-acetyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2630189
ethyl 2-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19271701
[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(4-bromophenyl)methyl]-methylazanium
CID 2698685
2-O-ethyl 4-O-methyl 5-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19517733

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate (CID 19524546) is ethyl 5-acetyl-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2cc(Br)cn2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is PDJVTAQJYDCWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O4S/c1-4-23-15(22)12-8(2)13(9(3)20)24-14(12)18-11(21)7-19-6-10(16)5-17-19/h5-6H,4,7H2,1-3H3,(H,18,21).
What are the key properties of ethyl 5-acetyl-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 414.28 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19524546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).