ethyl 5-ethyl-4-methyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate

C21H30N4O3S+2 — CID 9254393

IUPACethyl 5-ethyl-4-methyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[NH+]2CCN(c3cccc[nH+]3)CC2)sc(CC)c1C
InChIInChI=1S/C21H28N4O3S/c1-4-16-15(3)19(21(27)28-5-2)20(29-16)23-18(26)14-24-10-12-25(13-11-24)17-8-6-7-9-22-17/h6-9H,4-5,10-14H2,1-3H3,(H,23,26)/p+2
InChIKeySOAWXASSPLEUDS-UHFFFAOYSA-P
MW418.56 g/mol
LogP0.95
Rot. Bonds7

About ethyl 5-ethyl-4-methyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate

ethyl 5-ethyl-4-methyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 9254393) has the molecular formula C21H30N4O3S+2 and a molecular weight of 418.56 g/mol. Its IUPAC name is ethyl 5-ethyl-4-methyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-4-methyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID9254393
Molecular FormulaC21H30N4O3S+2
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Nameethyl 5-ethyl-4-methyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[NH+]2CCN(c3cccc[nH+]3)CC2)sc(CC)c1C
InChIInChI=1S/C21H28N4O3S/c1-4-16-15(3)19(21(27)28-5-2)20(29-16)23-18(26)14-24-10-12-25(13-11-24)17-8-6-7-9-22-17/h6-9H,4-5,10-14H2,1-3H3,(H,23,26)/p+2
InChIKeySOAWXASSPLEUDS-UHFFFAOYSA-P
XLogP0.95
TPSA77.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-ethyl-4-methyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4,5-dimethyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 7441459
ethyl 4,5-dimethyl-2-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 8726554
methyl 2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8547331
2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8547349
N-(5-methyl-1,3-thiazol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7223874
ethyl 4-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2654282
methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate
CID 8545947
N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 6958621
N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2114114
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 4804978
N-(4-chloro-2-fluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7949059
N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide
CID 8546386

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-4-methyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-4-methyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate (CID 9254393) is ethyl 5-ethyl-4-methyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-4-methyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-4-methyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C[NH+]2CCN(c3cccc[nH+]3)CC2)sc(CC)c1C.
What is the InChIKey of ethyl 5-ethyl-4-methyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is SOAWXASSPLEUDS-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H28N4O3S/c1-4-16-15(3)19(21(27)28-5-2)20(29-16)23-18(26)14-24-10-12-25(13-11-24)17-8-6-7-9-22-17/h6-9H,4-5,10-14H2,1-3H3,(H,23,26)/p+2.
What are the key properties of ethyl 5-ethyl-4-methyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 5-ethyl-4-methyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 418.56 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-4-methyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 9254393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).