ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C17H27N3O3S — CID 1276606

IUPACethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(CC)CC2)sc(C)c1C
InChIInChI=1S/C17H27N3O3S/c1-5-19-7-9-20(10-8-19)11-14(21)18-16-15(17(22)23-6-2)12(3)13(4)24-16/h5-11H2,1-4H3,(H,18,21)
InChIKeyZMYAUWUUTBOULA-UHFFFAOYSA-N
MW353.49 g/mol
LogP2.12
Rot. Bonds6

About ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 1276606) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID1276606
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Nameethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(CC)CC2)sc(C)c1C
InChIInChI=1S/C17H27N3O3S/c1-5-19-7-9-20(10-8-19)11-14(21)18-16-15(17(22)23-6-2)12(3)13(4)24-16/h5-11H2,1-4H3,(H,18,21)
InChIKeyZMYAUWUUTBOULA-UHFFFAOYSA-N
XLogP2.12
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 1276606) is ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCN(CC)CC2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is ZMYAUWUUTBOULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-5-19-7-9-20(10-8-19)11-14(21)18-16-15(17(22)23-6-2)12(3)13(4)24-16/h5-11H2,1-4H3,(H,18,21).
What are the key properties of ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 353.49 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 1276606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).