2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate

C19H24N4O7S — CID 19539051

IUPAC2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)n2ncc([N+](=O)[O-])c2C)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C19H24N4O7S/c1-7-29-19(26)15-10(4)14(18(25)30-9(2)3)17(31-15)21-16(24)12(6)22-11(5)13(8-20-22)23(27)28/h8-9,12H,7H2,1-6H3,(H,21,24)
InChIKeyBIYZFPMOZANKBW-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.41
Rot. Bonds8

About 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate

2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate (PubChem CID 19539051) has the molecular formula C19H24N4O7S and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
PubChem CID19539051
Molecular FormulaC19H24N4O7S
Molecular Weight452.49 g/mol
Exact Mass452.14
IUPAC Name2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)n2ncc([N+](=O)[O-])c2C)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C19H24N4O7S/c1-7-29-19(26)15-10(4)14(18(25)30-9(2)3)17(31-15)21-16(24)12(6)22-11(5)13(8-20-22)23(27)28/h8-9,12H,7H2,1-6H3,(H,21,24)
InChIKeyBIYZFPMOZANKBW-UHFFFAOYSA-N
XLogP3.41
TPSA142.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535378
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19479531
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-propan-2-yl 5-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19539358
propan-2-yl 1-ethyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxylate
CID 19404570
ethyl 5-acetyl-2-[[(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-4-methylthiophene-3-carboxylate
CID 27151226
2-O-methyl 4-O-propyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535405
2-[5-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19485897
4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 19182096
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19524238
ethyl 2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 2978433
2-O-ethyl 4-O-propan-2-yl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19262732

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate?
The IUPAC name of 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) is 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)C(C)n2ncc([N+](=O)[O-])c2C)c(C(=O)OC(C)C)c1C.
What is the InChIKey of 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate?
The InChIKey is BIYZFPMOZANKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O7S/c1-7-29-19(26)15-10(4)14(18(25)30-9(2)3)17(31-15)21-16(24)12(6)22-11(5)13(8-20-22)23(27)28/h8-9,12H,7H2,1-6H3,(H,21,24).
What are the key properties of 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate has a molecular weight of 452.49 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19539051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).