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

C18H23N5O6S — CID 19522449

IUPACpropyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)Cn2ncc([N+](=O)[O-])c2C)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C18H23N5O6S/c1-6-7-29-18(26)14-10(2)15(17(25)21(4)5)30-16(14)20-13(24)9-22-11(3)12(8-19-22)23(27)28/h8H,6-7,9H2,1-5H3,(H,20,24)
InChIKeyISQQARKOYNPRGL-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.38
Rot. Bonds8

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

propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 19522449) has the molecular formula C18H23N5O6S and a molecular weight of 437.48 g/mol. Its IUPAC name is propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID19522449
Molecular FormulaC18H23N5O6S
Molecular Weight437.48 g/mol
Exact Mass437.14
IUPAC Namepropyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)Cn2ncc([N+](=O)[O-])c2C)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C18H23N5O6S/c1-6-7-29-18(26)14-10(2)15(17(25)21(4)5)30-16(14)20-13(24)9-22-11(3)12(8-19-22)23(27)28/h8H,6-7,9H2,1-5H3,(H,20,24)
InChIKeyISQQARKOYNPRGL-UHFFFAOYSA-N
XLogP2.38
TPSA136.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.38
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

propyl 2-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19570146
propyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-3-carboxylate
CID 19479541
propyl 2-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19519987
2-O-methyl 4-O-propyl 5-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19529319
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-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thiophene-3-carboxylate
CID 19568219
2-O-methyl 4-O-propyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19478351
propyl 5-carbamoyl-2-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19516215
2-O-ethyl 4-O-propyl 5-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19516216
propyl 2-[2-(4-bromopyrazol-1-yl)propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19537525
propyl 2-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19550188
propyl 2-[[2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19526749

Frequently Asked Questions

What is the IUPAC name of propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate (CID 19522449) is propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)Cn2ncc([N+](=O)[O-])c2C)sc(C(=O)N(C)C)c1C.
What is the InChIKey of propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is ISQQARKOYNPRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O6S/c1-6-7-29-18(26)14-10(2)15(17(25)21(4)5)30-16(14)20-13(24)9-22-11(3)12(8-19-22)23(27)28/h8H,6-7,9H2,1-5H3,(H,20,24).
What are the key properties of propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate?
propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 437.48 g/mol, XLogP of 2.38, 8 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-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19522449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).