ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate

C20H26ClN3O3S+2 — CID 9262167

IUPACethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C[NH+]1CC[NH+](Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C20H24ClN3O3S/c1-2-27-20(26)16-5-3-4-6-17(16)22-19(25)14-24-11-9-23(10-12-24)13-15-7-8-18(21)28-15/h3-8H,2,9-14H2,1H3,(H,22,25)/p+2
InChIKeyLYHOGUOQUBLUAA-UHFFFAOYSA-P
MW423.97 g/mol
LogP0.50
Rot. Bonds7

About ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate

ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate (PubChem CID 9262167) has the molecular formula C20H26ClN3O3S+2 and a molecular weight of 423.97 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate
PubChem CID9262167
Molecular FormulaC20H26ClN3O3S+2
Molecular Weight423.97 g/mol
Exact Mass423.14
IUPAC Nameethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C[NH+]1CC[NH+](Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C20H24ClN3O3S/c1-2-27-20(26)16-5-3-4-6-17(16)22-19(25)14-24-11-9-23(10-12-24)13-15-7-8-18(21)28-15/h3-8H,2,9-14H2,1H3,(H,22,25)/p+2
InChIKeyLYHOGUOQUBLUAA-UHFFFAOYSA-P
XLogP0.50
TPSA64.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-acetylphenyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9262263
ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 9262168
ethyl 2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]benzoate
CID 8899937
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9261814
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 8930711
N-benzyl-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9262090
ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzoate
CID 11940744
ethyl 2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 8759498
methyl 2-[[2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate
CID 9130065
ethyl 4-[2-(2-acetylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932316
ethyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 110428348

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate (CID 9262167) is ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C[NH+]1CC[NH+](Cc2ccc(Cl)s2)CC1.
What is the InChIKey of ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate?
The InChIKey is LYHOGUOQUBLUAA-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H24ClN3O3S/c1-2-27-20(26)16-5-3-4-6-17(16)22-19(25)14-24-11-9-23(10-12-24)13-15-7-8-18(21)28-15/h3-8H,2,9-14H2,1H3,(H,22,25)/p+2.
What are the key properties of ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate has a molecular weight of 423.97 g/mol, XLogP of 0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 9262167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).