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

C17H20N4O7S — CID 19521250

IUPAC2-O-methyl 4-O-propyl 3-methyl-5-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)Cn2nc([N+](=O)[O-])cc2C)sc(C(=O)OC)c1C
InChIInChI=1S/C17H20N4O7S/c1-5-6-28-16(23)13-10(3)14(17(24)27-4)29-15(13)18-12(22)8-20-9(2)7-11(19-20)21(25)26/h7H,5-6,8H2,1-4H3,(H,18,22)
InChIKeyBBWIWIMWKPVNSR-UHFFFAOYSA-N
MW424.44 g/mol
LogP2.46
Rot. Bonds8

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

2-O-methyl 4-O-propyl 3-methyl-5-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 19521250) has the molecular formula C17H20N4O7S and a molecular weight of 424.44 g/mol. Its IUPAC name is 2-O-methyl 4-O-propyl 3-methyl-5-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 4-O-propyl 3-methyl-5-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID19521250
Molecular FormulaC17H20N4O7S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC Name2-O-methyl 4-O-propyl 3-methyl-5-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)Cn2nc([N+](=O)[O-])cc2C)sc(C(=O)OC)c1C
InChIInChI=1S/C17H20N4O7S/c1-5-6-28-16(23)13-10(3)14(17(24)27-4)29-15(13)18-12(22)8-20-9(2)7-11(19-20)21(25)26/h7H,5-6,8H2,1-4H3,(H,18,22)
InChIKeyBBWIWIMWKPVNSR-UHFFFAOYSA-N
XLogP2.46
TPSA142.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.46
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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Launch Full Analysis

Related Compounds

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
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-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19539789
2-O-ethyl 4-O-propyl 5-[[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19516524
propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 19522449
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-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19480665
propyl 5-carbamoyl-2-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19516215
diethyl 3-methyl-5-[[2-(4-nitroimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 3103707
2-O-methyl 4-O-propyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19478351
2-O-methyl 4-O-propyl 5-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19561991
ethyl 4,5-dimethyl-2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thiophene-3-carboxylate
CID 19568239

Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 4-O-propyl 3-methyl-5-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-methyl 4-O-propyl 3-methyl-5-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate (CID 19521250) is 2-O-methyl 4-O-propyl 3-methyl-5-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-methyl 4-O-propyl 3-methyl-5-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-methyl 4-O-propyl 3-methyl-5-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate is CCCOC(=O)c1c(NC(=O)Cn2nc([N+](=O)[O-])cc2C)sc(C(=O)OC)c1C.
What is the InChIKey of 2-O-methyl 4-O-propyl 3-methyl-5-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is BBWIWIMWKPVNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O7S/c1-5-6-28-16(23)13-10(3)14(17(24)27-4)29-15(13)18-12(22)8-20-9(2)7-11(19-20)21(25)26/h7H,5-6,8H2,1-4H3,(H,18,22).
What are the key properties of 2-O-methyl 4-O-propyl 3-methyl-5-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate?
2-O-methyl 4-O-propyl 3-methyl-5-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 424.44 g/mol, XLogP of 2.46, 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 3-methyl-5-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19521250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).