2-O-methyl 4-O-propyl 5-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C17H19ClN4O7S — CID 19529319

IUPAC2-O-methyl 4-O-propyl 5-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)Cn2nc([N+](=O)[O-])c(Cl)c2C)sc(C(=O)OC)c1C
InChIInChI=1S/C17H19ClN4O7S/c1-5-6-29-16(24)11-8(2)13(17(25)28-4)30-15(11)19-10(23)7-21-9(3)12(18)14(20-21)22(26)27/h5-7H2,1-4H3,(H,19,23)
InChIKeySKEAIKIBEAVTDR-UHFFFAOYSA-N
MW458.88 g/mol
LogP3.12
Rot. Bonds8

About 2-O-methyl 4-O-propyl 5-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

2-O-methyl 4-O-propyl 5-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19529319) has the molecular formula C17H19ClN4O7S and a molecular weight of 458.88 g/mol. Its IUPAC name is 2-O-methyl 4-O-propyl 5-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 4-O-propyl 5-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19529319
Molecular FormulaC17H19ClN4O7S
Molecular Weight458.88 g/mol
Exact Mass458.07
IUPAC Name2-O-methyl 4-O-propyl 5-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)Cn2nc([N+](=O)[O-])c(Cl)c2C)sc(C(=O)OC)c1C
InChIInChI=1S/C17H19ClN4O7S/c1-5-6-29-16(24)11-8(2)13(17(25)28-4)30-15(11)19-10(23)7-21-9(3)12(18)14(20-21)22(26)27/h5-7H2,1-4H3,(H,19,23)
InChIKeySKEAIKIBEAVTDR-UHFFFAOYSA-N
XLogP3.12
TPSA142.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 53.12
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

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-carbamoyl-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19525159
propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 19522449
2-O-methyl 4-O-propyl 3-methyl-5-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19539789
2-O-methyl 4-O-propyl 5-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19480665
dimethyl 5-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19529017
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-ethyl 4-O-propyl 5-[[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19516524
2-O-methyl 4-O-propyl 5-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19531851
propyl 5-carbamoyl-2-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19516215
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-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19519987

Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 4-O-propyl 5-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 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) is 2-O-methyl 4-O-propyl 5-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-methyl 4-O-propyl 5-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-methyl 4-O-propyl 5-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCCOC(=O)c1c(NC(=O)Cn2nc([N+](=O)[O-])c(Cl)c2C)sc(C(=O)OC)c1C.
What is the InChIKey of 2-O-methyl 4-O-propyl 5-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is SKEAIKIBEAVTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O7S/c1-5-6-29-16(24)11-8(2)13(17(25)28-4)30-15(11)19-10(23)7-21-9(3)12(18)14(20-21)22(26)27/h5-7H2,1-4H3,(H,19,23).
What are the key properties of 2-O-methyl 4-O-propyl 5-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
2-O-methyl 4-O-propyl 5-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 458.88 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 4-O-propyl 5-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19529319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).