ethyl 5-acetyl-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate

C15H16N4O6S — CID 2235627

IUPACethyl 5-acetyl-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2ccc([N+](=O)[O-])n2)sc(C(C)=O)c1C
InChIInChI=1S/C15H16N4O6S/c1-4-25-15(22)12-8(2)13(9(3)20)26-14(12)16-11(21)7-18-6-5-10(17-18)19(23)24/h5-6H,4,7H2,1-3H3,(H,16,21)
InChIKeyWNRQQMYHIRXDST-UHFFFAOYSA-N
MW380.38 g/mol
LogP2.18
Rot. Bonds7

About ethyl 5-acetyl-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate

ethyl 5-acetyl-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 2235627) has the molecular formula C15H16N4O6S and a molecular weight of 380.38 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID2235627
Molecular FormulaC15H16N4O6S
Molecular Weight380.38 g/mol
Exact Mass380.08
IUPAC Nameethyl 5-acetyl-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2ccc([N+](=O)[O-])n2)sc(C(C)=O)c1C
InChIInChI=1S/C15H16N4O6S/c1-4-25-15(22)12-8(2)13(9(3)20)26-14(12)16-11(21)7-18-6-5-10(17-18)19(23)24/h5-6H,4,7H2,1-3H3,(H,16,21)
InChIKeyWNRQQMYHIRXDST-UHFFFAOYSA-N
XLogP2.18
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 3-methyl-5-[[2-(4-nitroimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 3103707
ethyl 5-acetyl-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19524546
ethyl 5-acetyl-2-[[2-(4-iodopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 5304724
ethyl 5-acetyl-2-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19264824
ethyl 4,5-dimethyl-2-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 19522163
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-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 55851736
2-[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485425
2-O-ethyl 4-O-propyl 5-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19516216
ethyl 5-acetyl-2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 5299762
ethyl 2-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19517144
ethyl 5-acetyl-4-methyl-2-[(1-methylpyrazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 19262460

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate (CID 2235627) is ethyl 5-acetyl-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2ccc([N+](=O)[O-])n2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is WNRQQMYHIRXDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O6S/c1-4-25-15(22)12-8(2)13(9(3)20)26-14(12)16-11(21)7-18-6-5-10(17-18)19(23)24/h5-6H,4,7H2,1-3H3,(H,16,21).
What are the key properties of ethyl 5-acetyl-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 5-acetyl-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 380.38 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2235627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).