ethyl 5-acetyl-2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate

C17H20IN3O4S — CID 5299762

IUPACethyl 5-acetyl-2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2nc(C)c(I)c2C)sc(C(C)=O)c1C
InChIInChI=1S/C17H20IN3O4S/c1-6-25-17(24)13-8(2)15(11(5)22)26-16(13)19-12(23)7-21-10(4)14(18)9(3)20-21/h6-7H2,1-5H3,(H,19,23)
InChIKeyDLUYNZNXUOLCHM-UHFFFAOYSA-N
MW489.34 g/mol
LogP3.49
Rot. Bonds6

About ethyl 5-acetyl-2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 5299762) has the molecular formula C17H20IN3O4S and a molecular weight of 489.34 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID5299762
Molecular FormulaC17H20IN3O4S
Molecular Weight489.34 g/mol
Exact Mass489.02
IUPAC Nameethyl 5-acetyl-2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2nc(C)c(I)c2C)sc(C(C)=O)c1C
InChIInChI=1S/C17H20IN3O4S/c1-6-25-17(24)13-8(2)15(11(5)22)26-16(13)19-12(23)7-21-10(4)14(18)9(3)20-21/h6-7H2,1-5H3,(H,19,23)
InChIKeyDLUYNZNXUOLCHM-UHFFFAOYSA-N
XLogP3.49
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-acetyl-2-[[2-(4-iodopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 5304724
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
2-[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485425
ethyl 5-acetyl-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19524546
propyl 5-carbamoyl-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19525159
diethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559878
ethyl 5-acetyl-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 2235627
ethyl 5-acetyl-2-[[1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19271996
ethyl 5-acetyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 3968528
ethyl 2-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19559910
ethyl 5-acetyl-2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 7775919
2-O-ethyl 4-O-methyl 5-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19517733

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate (CID 5299762) is ethyl 5-acetyl-2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2nc(C)c(I)c2C)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is DLUYNZNXUOLCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20IN3O4S/c1-6-25-17(24)13-8(2)15(11(5)22)26-16(13)19-12(23)7-21-10(4)14(18)9(3)20-21/h6-7H2,1-5H3,(H,19,23).
What are the key properties of ethyl 5-acetyl-2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 489.34 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 5299762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).