propyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate

C17H21N5O7S — CID 19528182

IUPACpropyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)C(C)n2cc([N+](=O)[O-])c(OC)n2)sc(C(N)=O)c1C
InChIInChI=1S/C17H21N5O7S/c1-5-6-29-17(25)11-8(2)12(13(18)23)30-16(11)19-14(24)9(3)21-7-10(22(26)27)15(20-21)28-4/h7,9H,5-6H2,1-4H3,(H2,18,23)(H,19,24)
InChIKeyIJDOYCQBTOHASB-UHFFFAOYSA-N
MW439.45 g/mol
LogP2.04
Rot. Bonds9

About propyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate

propyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate (PubChem CID 19528182) has the molecular formula C17H21N5O7S and a molecular weight of 439.45 g/mol. Its IUPAC name is propyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
PubChem CID19528182
Molecular FormulaC17H21N5O7S
Molecular Weight439.45 g/mol
Exact Mass439.12
IUPAC Namepropyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)C(C)n2cc([N+](=O)[O-])c(OC)n2)sc(C(N)=O)c1C
InChIInChI=1S/C17H21N5O7S/c1-5-6-29-17(25)11-8(2)12(13(18)23)30-16(11)19-14(24)9(3)21-7-10(22(26)27)15(20-21)28-4/h7,9H,5-6H2,1-4H3,(H2,18,23)(H,19,24)
InChIKeyIJDOYCQBTOHASB-UHFFFAOYSA-N
XLogP2.04
TPSA168.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.04
H-Bond Donors ≤ 52
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'}

Analyze propyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19528202
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
2-O-methyl 4-O-propyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19533945
methyl 5-carbamoyl-2-[3-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19558064
2-[1-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19487978
propyl 2-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19564622
2-O-methyl 4-O-propyl 3-methyl-5-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19539789
2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide
CID 19528152
2-O-methyl 4-O-propyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19478351
propyl 2-[2-(4-bromopyrazol-1-yl)propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19537525
propan-2-yl 2-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19533365

Frequently Asked Questions

What is the IUPAC name of propyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of propyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate (CID 19528182) is propyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for propyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)C(C)n2cc([N+](=O)[O-])c(OC)n2)sc(C(N)=O)c1C.
What is the InChIKey of propyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate?
The InChIKey is IJDOYCQBTOHASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O7S/c1-5-6-29-17(25)11-8(2)12(13(18)23)30-16(11)19-14(24)9(3)21-7-10(22(26)27)15(20-21)28-4/h7,9H,5-6H2,1-4H3,(H2,18,23)(H,19,24).
What are the key properties of propyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate?
propyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate has a molecular weight of 439.45 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19528182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).