ethyl 4-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate

C18H28N3O5S+ — CID 2654282

IUPACethyl 4-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[NH+]2CCN(C(=O)OCC)CC2)sc(C)c1C
InChIInChI=1S/C18H27N3O5S/c1-5-25-17(23)15-12(3)13(4)27-16(15)19-14(22)11-20-7-9-21(10-8-20)18(24)26-6-2/h5-11H2,1-4H3,(H,19,22)/p+1
InChIKeyIZLYGYBBAVIFMM-UHFFFAOYSA-O
MW398.51 g/mol
LogP0.84
Rot. Bonds6

About ethyl 4-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate

ethyl 4-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate (PubChem CID 2654282) has the molecular formula C18H28N3O5S+ and a molecular weight of 398.51 g/mol. Its IUPAC name is ethyl 4-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
PubChem CID2654282
Molecular FormulaC18H28N3O5S+
Molecular Weight398.51 g/mol
Exact Mass398.17
IUPAC Nameethyl 4-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[NH+]2CCN(C(=O)OCC)CC2)sc(C)c1C
InChIInChI=1S/C18H27N3O5S/c1-5-25-17(23)15-12(3)13(4)27-16(15)19-14(22)11-20-7-9-21(10-8-20)18(24)26-6-2/h5-11H2,1-4H3,(H,19,22)/p+1
InChIKeyIZLYGYBBAVIFMM-UHFFFAOYSA-O
XLogP0.84
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate with MolForge

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Related Compounds

ethyl 4,5-dimethyl-2-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 8726554
ethyl 4,5-dimethyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 7441459
ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 8895671
ethyl 5-acetyl-4-methyl-2-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 2118603
ethyl 5-ethyl-4-methyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 9254393
ethyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 652693
ethyl 2-[[2-(azocan-1-yl)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 75404687
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 829701
ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid
CID 45042437
ethyl 5-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8896186
ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61259644
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8771927

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate (CID 2654282) is ethyl 4-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate is CCOC(=O)c1c(NC(=O)C[NH+]2CCN(C(=O)OCC)CC2)sc(C)c1C.
What is the InChIKey of ethyl 4-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The InChIKey is IZLYGYBBAVIFMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27N3O5S/c1-5-25-17(23)15-12(3)13(4)27-16(15)19-14(22)11-20-7-9-21(10-8-20)18(24)26-6-2/h5-11H2,1-4H3,(H,19,22)/p+1.
What are the key properties of ethyl 4-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 2654282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).