propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thiophene-3-carboxylate

C20H27N5O6S — CID 19568219

IUPACpropyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)C(C)Cn2nc([N+](=O)[O-])cc2C)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C20H27N5O6S/c1-7-8-31-20(28)15-13(4)16(19(27)23(5)6)32-18(15)21-17(26)11(2)10-24-12(3)9-14(22-24)25(29)30/h9,11H,7-8,10H2,1-6H3,(H,21,26)
InChIKeyROOIMCOKZBIZQA-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.01
Rot. Bonds9

About propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thiophene-3-carboxylate

propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thiophene-3-carboxylate (PubChem CID 19568219) has the molecular formula C20H27N5O6S and a molecular weight of 465.53 g/mol. Its IUPAC name is propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thiophene-3-carboxylate
PubChem CID19568219
Molecular FormulaC20H27N5O6S
Molecular Weight465.53 g/mol
Exact Mass465.17
IUPAC Namepropyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)C(C)Cn2nc([N+](=O)[O-])cc2C)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C20H27N5O6S/c1-7-8-31-20(28)15-13(4)16(19(27)23(5)6)32-18(15)21-17(26)11(2)10-24-12(3)9-14(22-24)25(29)30/h9,11H,7-8,10H2,1-6H3,(H,21,26)
InChIKeyROOIMCOKZBIZQA-UHFFFAOYSA-N
XLogP3.01
TPSA136.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.01
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

ethyl 4,5-dimethyl-2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thiophene-3-carboxylate
CID 19568239
2-O-methyl 4-O-propyl 3-methyl-5-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 19521250
propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 19522449
propyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-3-carboxylate
CID 19479541
propyl 2-[2-(4-bromopyrazol-1-yl)propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19537525
butan-2-yl 2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19568246
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283212
2-O-ethyl 4-O-propyl 5-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19568520
propyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19528182
propyl 2-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19564622
propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate
CID 19455787
propyl 2-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19509367

Frequently Asked Questions

What is the IUPAC name of propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thiophene-3-carboxylate?
The IUPAC name of propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thiophene-3-carboxylate (CID 19568219) is propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)C(C)Cn2nc([N+](=O)[O-])cc2C)sc(C(=O)N(C)C)c1C.
What is the InChIKey of propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thiophene-3-carboxylate?
The InChIKey is ROOIMCOKZBIZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O6S/c1-7-8-31-20(28)15-13(4)16(19(27)23(5)6)32-18(15)21-17(26)11(2)10-24-12(3)9-14(22-24)25(29)30/h9,11H,7-8,10H2,1-6H3,(H,21,26).
What are the key properties of propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thiophene-3-carboxylate?
propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thiophene-3-carboxylate has a molecular weight of 465.53 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19568219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).