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

C20H28N4O3S+2 — CID 7441459

IUPACethyl 4,5-dimethyl-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(C)c1C
InChIInChI=1S/C20H26N4O3S/c1-4-27-20(26)18-14(2)15(3)28-19(18)22-17(25)13-23-9-11-24(12-10-23)16-7-5-6-8-21-16/h5-8H,4,9-13H2,1-3H3,(H,22,25)/p+2
InChIKeyTUECAJWPODQVGZ-UHFFFAOYSA-P
MW404.54 g/mol
LogP0.70
Rot. Bonds6

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

ethyl 4,5-dimethyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 7441459) has the molecular formula C20H28N4O3S+2 and a molecular weight of 404.54 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID7441459
Molecular FormulaC20H28N4O3S+2
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Nameethyl 4,5-dimethyl-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(C)c1C
InChIInChI=1S/C20H26N4O3S/c1-4-27-20(26)18-14(2)15(3)28-19(18)22-17(25)13-23-9-11-24(12-10-23)16-7-5-6-8-21-16/h5-8H,4,9-13H2,1-3H3,(H,22,25)/p+2
InChIKeyTUECAJWPODQVGZ-UHFFFAOYSA-P
XLogP0.70
TPSA77.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

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 4,5-dimethyl-2-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 8726554
ethyl 4-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2654282
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
methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate
CID 8545947
ethyl 5-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8896186
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-(2,3-dihydroindol-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2654361
N-(4-chloro-2-fluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7949059

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate (CID 7441459) is ethyl 4,5-dimethyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-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(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is TUECAJWPODQVGZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H26N4O3S/c1-4-27-20(26)18-14(2)15(3)28-19(18)22-17(25)13-23-9-11-24(12-10-23)16-7-5-6-8-21-16/h5-8H,4,9-13H2,1-3H3,(H,22,25)/p+2.
What are the key properties of ethyl 4,5-dimethyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 404.54 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 7441459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).