dimethyl 5-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C14H14BrN3O5S — CID 19524547

IUPACdimethyl 5-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)Cn2cc(Br)cn2)c(C(=O)OC)c1C
InChIInChI=1S/C14H14BrN3O5S/c1-7-10(13(20)22-2)12(24-11(7)14(21)23-3)17-9(19)6-18-5-8(15)4-16-18/h4-5H,6H2,1-3H3,(H,17,19)
InChIKeyPATHKSBBYZEMCA-UHFFFAOYSA-N
MW416.25 g/mol
LogP2.23
Rot. Bonds5

About dimethyl 5-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19524547) has the molecular formula C14H14BrN3O5S and a molecular weight of 416.25 g/mol. Its IUPAC name is dimethyl 5-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19524547
Molecular FormulaC14H14BrN3O5S
Molecular Weight416.25 g/mol
Exact Mass414.98
IUPAC Namedimethyl 5-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)Cn2cc(Br)cn2)c(C(=O)OC)c1C
InChIInChI=1S/C14H14BrN3O5S/c1-7-10(13(20)22-2)12(24-11(7)14(21)23-3)17-9(19)6-18-5-8(15)4-16-18/h4-5H,6H2,1-3H3,(H,17,19)
InChIKeyPATHKSBBYZEMCA-UHFFFAOYSA-N
XLogP2.23
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-acetyl-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19524546
2-O-ethyl 4-O-methyl 5-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19517733
dimethyl 3-methyl-5-[2-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19534359
2-O-ethyl 4-O-methyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19559592
ethyl 5-acetyl-2-[[2-(4-iodopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 5304724
dimethyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19552311
dimethyl 5-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19543979
2-[2-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485423
dimethyl 3-methyl-5-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 7755576
dimethyl 5-[(2-benzamidoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28694131
dimethyl 5-[[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 22196393
dimethyl 5-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2701763

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 19524547) is dimethyl 5-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)Cn2cc(Br)cn2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is PATHKSBBYZEMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O5S/c1-7-10(13(20)22-2)12(24-11(7)14(21)23-3)17-9(19)6-18-5-8(15)4-16-18/h4-5H,6H2,1-3H3,(H,17,19).
What are the key properties of dimethyl 5-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 416.25 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19524547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).