2-O-ethyl 4-O-propan-2-yl 5-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate

C17H20IN3O5S — CID 19261922

IUPAC2-O-ethyl 4-O-propan-2-yl 5-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nn(C)cc2I)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C17H20IN3O5S/c1-6-25-17(24)13-9(4)11(16(23)26-8(2)3)15(27-13)19-14(22)12-10(18)7-21(5)20-12/h7-8H,6H2,1-5H3,(H,19,22)
InChIKeyJXEZLFOJTKPHBN-UHFFFAOYSA-N
MW505.33 g/mol
LogP3.39
Rot. Bonds6

About 2-O-ethyl 4-O-propan-2-yl 5-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate

2-O-ethyl 4-O-propan-2-yl 5-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19261922) has the molecular formula C17H20IN3O5S and a molecular weight of 505.33 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propan-2-yl 5-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-propan-2-yl 5-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19261922
Molecular FormulaC17H20IN3O5S
Molecular Weight505.33 g/mol
Exact Mass505.02
IUPAC Name2-O-ethyl 4-O-propan-2-yl 5-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nn(C)cc2I)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C17H20IN3O5S/c1-6-25-17(24)13-9(4)11(16(23)26-8(2)3)15(27-13)19-14(22)12-10(18)7-21(5)20-12/h7-8H,6H2,1-5H3,(H,19,22)
InChIKeyJXEZLFOJTKPHBN-UHFFFAOYSA-N
XLogP3.39
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-O-ethyl 4-O-methyl 5-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19261921
2-O-ethyl 4-O-propan-2-yl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19262732
2-O-ethyl 4-O-propan-2-yl 5-[3-(4-iodo-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19549870
2-O-ethyl 4-O-propyl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19262739
2-O-ethyl 4-O-propan-2-yl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19268188
propan-2-yl 5-carbamoyl-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 19474812
2-[3-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504103
3-[5-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490036
2-[5-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19485897
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[1-(pyrazol-1-ylmethyl)pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19264515
propan-2-yl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 19577993
2-O-ethyl 4-O-propan-2-yl 5-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19514466

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-propan-2-yl 5-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-propan-2-yl 5-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate (CID 19261922) is 2-O-ethyl 4-O-propan-2-yl 5-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-propan-2-yl 5-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-propan-2-yl 5-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2nn(C)cc2I)c(C(=O)OC(C)C)c1C.
What is the InChIKey of 2-O-ethyl 4-O-propan-2-yl 5-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is JXEZLFOJTKPHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20IN3O5S/c1-6-25-17(24)13-9(4)11(16(23)26-8(2)3)15(27-13)19-14(22)12-10(18)7-21(5)20-12/h7-8H,6H2,1-5H3,(H,19,22).
What are the key properties of 2-O-ethyl 4-O-propan-2-yl 5-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-propan-2-yl 5-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 505.33 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-propan-2-yl 5-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19261922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).