diethyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate

C18H22BrN3O5S — CID 19535378

IUPACdiethyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)n2ncc(Br)c2C)c(C(=O)OCC)c1C
InChIInChI=1S/C18H22BrN3O5S/c1-6-26-17(24)13-9(3)14(18(25)27-7-2)28-16(13)21-15(23)11(5)22-10(4)12(19)8-20-22/h8,11H,6-7H2,1-5H3,(H,21,23)
InChIKeySGZKZWTXORXUNB-UHFFFAOYSA-N
MW472.36 g/mol
LogP3.88
Rot. Bonds7

About diethyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19535378) has the molecular formula C18H22BrN3O5S and a molecular weight of 472.36 g/mol. Its IUPAC name is diethyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19535378
Molecular FormulaC18H22BrN3O5S
Molecular Weight472.36 g/mol
Exact Mass471.05
IUPAC Namediethyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)n2ncc(Br)c2C)c(C(=O)OCC)c1C
InChIInChI=1S/C18H22BrN3O5S/c1-6-26-17(24)13-9(3)14(18(25)27-7-2)28-16(13)21-15(23)11(5)22-10(4)12(19)8-20-22/h8,11H,6-7H2,1-5H3,(H,21,23)
InChIKeySGZKZWTXORXUNB-UHFFFAOYSA-N
XLogP3.88
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.36
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-O-methyl 4-O-propyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535405
ethyl 2-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19535384
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19539051
diethyl 5-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19533334
2-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 17022302
2-O-ethyl 4-O-methyl 5-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19517733
propan-2-yl 5-carbamoyl-2-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19533651
2-O-ethyl 4-O-propyl 5-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19476641
2-O-ethyl 4-O-propan-2-yl 5-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19539358
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
2-[4-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19502936
ethyl 5-acetyl-2-[[(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-4-methylthiophene-3-carboxylate
CID 27151226

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 19535378) is diethyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)C(C)n2ncc(Br)c2C)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is SGZKZWTXORXUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O5S/c1-6-26-17(24)13-9(3)14(18(25)27-7-2)28-16(13)21-15(23)11(5)22-10(4)12(19)8-20-22/h8,11H,6-7H2,1-5H3,(H,21,23).
What are the key properties of diethyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 472.36 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19535378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).