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

C17H25N3O4S — CID 7986405

IUPACethyl 2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(C(C)=O)CC2)sc(C)c1C
InChIInChI=1S/C17H25N3O4S/c1-5-24-17(23)15-11(2)12(3)25-16(15)18-14(22)10-19-6-8-20(9-7-19)13(4)21/h5-10H2,1-4H3,(H,18,22)
InChIKeyMGOCPLMLPYBYBK-UHFFFAOYSA-N
MW367.47 g/mol
LogP1.64
Rot. Bonds5

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

ethyl 2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 7986405) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is ethyl 2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID7986405
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Nameethyl 2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(C(C)=O)CC2)sc(C)c1C
InChIInChI=1S/C17H25N3O4S/c1-5-24-17(23)15-11(2)12(3)25-16(15)18-14(22)10-19-6-8-20(9-7-19)13(4)21/h5-10H2,1-4H3,(H,18,22)
InChIKeyMGOCPLMLPYBYBK-UHFFFAOYSA-N
XLogP1.64
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.64
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-acetylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 7986405) is ethyl 2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCN(C(C)=O)CC2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is MGOCPLMLPYBYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-5-24-17(23)15-11(2)12(3)25-16(15)18-14(22)10-19-6-8-20(9-7-19)13(4)21/h5-10H2,1-4H3,(H,18,22).
What are the key properties of ethyl 2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7986405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).