ethyl 5-acetyl-2-[[(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-4-methylthiophene-3-carboxylate

C18H22N4O6S — CID 27151226

IUPACethyl 5-acetyl-2-[[(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H](C)n2nc(C)c([N+](=O)[O-])c2C)sc(C(C)=O)c1C
InChIInChI=1S/C18H22N4O6S/c1-7-28-18(25)13-8(2)15(12(6)23)29-17(13)19-16(24)11(5)21-10(4)14(22(26)27)9(3)20-21/h11H,7H2,1-6H3,(H,19,24)/t11-/m1/s1
InChIKeyAGUCPBBPVBJLLC-LLVKDONJSA-N
MW422.46 g/mol
LogP3.36
Rot. Bonds7

About ethyl 5-acetyl-2-[[(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 27151226) has the molecular formula C18H22N4O6S and a molecular weight of 422.46 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID27151226
Molecular FormulaC18H22N4O6S
Molecular Weight422.46 g/mol
Exact Mass422.13
IUPAC Nameethyl 5-acetyl-2-[[(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H](C)n2nc(C)c([N+](=O)[O-])c2C)sc(C(C)=O)c1C
InChIInChI=1S/C18H22N4O6S/c1-7-28-18(25)13-8(2)15(12(6)23)29-17(13)19-16(24)11(5)21-10(4)14(22(26)27)9(3)20-21/h11H,7H2,1-6H3,(H,19,24)/t11-/m1/s1
InChIKeyAGUCPBBPVBJLLC-LLVKDONJSA-N
XLogP3.36
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.36
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'}

Analyze ethyl 5-acetyl-2-[[(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 2978433
ethyl 5-acetyl-2-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19264824
ethyl 5-acetyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate
CID 19534664
ethyl 5-carbamoyl-2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19557750
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-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535378
ethyl 2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 19480685
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 19528674
ethyl 5-acetyl-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 2235627
diethyl 5-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19533334
2-O-methyl 4-O-propyl 5-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19480665
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-4-methylthiophene-3-carboxylate (CID 27151226) is ethyl 5-acetyl-2-[[(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@@H](C)n2nc(C)c([N+](=O)[O-])c2C)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is AGUCPBBPVBJLLC-LLVKDONJSA-N. The full InChI is InChI=1S/C18H22N4O6S/c1-7-28-18(25)13-8(2)15(12(6)23)29-17(13)19-16(24)11(5)21-10(4)14(22(26)27)9(3)20-21/h11H,7H2,1-6H3,(H,19,24)/t11-/m1/s1.
What are the key properties of ethyl 5-acetyl-2-[[(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 422.46 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 27151226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).