2-O-ethyl 4-O-methyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate

C17H21N3O5S — CID 19559592

IUPAC2-O-ethyl 4-O-methyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCn2cc(C)cn2)c(C(=O)OC)c1C
InChIInChI=1S/C17H21N3O5S/c1-5-25-17(23)14-11(3)13(16(22)24-4)15(26-14)19-12(21)6-7-20-9-10(2)8-18-20/h8-9H,5-7H2,1-4H3,(H,19,21)
InChIKeyAZADYIQLXREIGT-UHFFFAOYSA-N
MW379.44 g/mol
LogP2.55
Rot. Bonds7

About 2-O-ethyl 4-O-methyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate

2-O-ethyl 4-O-methyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate (PubChem CID 19559592) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
PubChem CID19559592
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name2-O-ethyl 4-O-methyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCn2cc(C)cn2)c(C(=O)OC)c1C
InChIInChI=1S/C17H21N3O5S/c1-5-25-17(23)14-11(3)13(16(22)24-4)15(26-14)19-12(21)6-7-20-9-10(2)8-18-20/h8-9H,5-7H2,1-4H3,(H,19,21)
InChIKeyAZADYIQLXREIGT-UHFFFAOYSA-N
XLogP2.55
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2-carboxylate
CID 87044525
dimethyl 5-[3-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19543979
2-O-ethyl 4-O-methyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559895
2-O-ethyl 4-O-methyl 5-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19543674
2-O-ethyl 4-O-methyl 5-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19517733
1-[3-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470567
2-O-methyl 4-O-propyl 5-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19561991
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-methyl 5-[(4-iodo-1-methylpyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19476073
dimethyl 5-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19524547
2-O-ethyl 4-O-methyl 3-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 995658
1-[3-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482948

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate (CID 19559592) is 2-O-ethyl 4-O-methyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CCn2cc(C)cn2)c(C(=O)OC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-methyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate?
The InChIKey is AZADYIQLXREIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-5-25-17(23)14-11(3)13(16(22)24-4)15(26-14)19-12(21)6-7-20-9-10(2)8-18-20/h8-9H,5-7H2,1-4H3,(H,19,21).
What are the key properties of 2-O-ethyl 4-O-methyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate has a molecular weight of 379.44 g/mol, XLogP of 2.55, 7 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-methyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19559592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).