benzyl 2-[3-oxo-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazin-2-yl]acetate

C21H21N3O4S2 — CID 6233073

IUPACbenzyl 2-[3-oxo-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazin-2-yl]acetate
SMILESO=C(/C=C/c1cccs1)NC(=S)N1CCNC(=O)C1CC(=O)OCc1ccccc1
InChIInChI=1S/C21H21N3O4S2/c25-18(9-8-16-7-4-12-30-16)23-21(29)24-11-10-22-20(27)17(24)13-19(26)28-14-15-5-2-1-3-6-15/h1-9,12,17H,10-11,13-14H2,(H,22,27)(H,23,25,29)/b9-8+
InChIKeyUTFSLSUBBWZGBN-CMDGGOBGSA-N
MW443.55 g/mol
LogP2.10
Rot. Bonds6

About benzyl 2-[3-oxo-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazin-2-yl]acetate

benzyl 2-[3-oxo-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazin-2-yl]acetate (PubChem CID 6233073) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is benzyl 2-[3-oxo-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-oxo-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazin-2-yl]acetate
PubChem CID6233073
Molecular FormulaC21H21N3O4S2
Molecular Weight443.55 g/mol
Exact Mass443.10
IUPAC Namebenzyl 2-[3-oxo-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazin-2-yl]acetate
SMILESO=C(/C=C/c1cccs1)NC(=S)N1CCNC(=O)C1CC(=O)OCc1ccccc1
InChIInChI=1S/C21H21N3O4S2/c25-18(9-8-16-7-4-12-30-16)23-21(29)24-11-10-22-20(27)17(24)13-19(26)28-14-15-5-2-1-3-6-15/h1-9,12,17H,10-11,13-14H2,(H,22,27)(H,23,25,29)/b9-8+
InChIKeyUTFSLSUBBWZGBN-CMDGGOBGSA-N
XLogP2.10
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze benzyl 2-[3-oxo-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazin-2-yl]acetate with MolForge

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Related Compounds

2-phenoxyethyl 2-[3-oxo-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazin-2-yl]acetate
CID 6234147
ethyl 2-[3-oxo-1-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate
CID 4544194
benzyl 2-[1-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 6233063
ethyl (E)-4-oxo-4-[[3-oxo-2-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carbothioyl]amino]but-2-enoate
CID 6233076
benzyl 2-[1-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4927875
benzyl 2-[1-(acetylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4927877
methyl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate
CID 4927019
2-phenylethyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4947708
ethyl (E)-4-oxo-4-[[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]but-2-enoate
CID 6235086
benzyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4942652
benzyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4950964
methyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
CID 2983718

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-oxo-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazin-2-yl]acetate?
The IUPAC name of benzyl 2-[3-oxo-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazin-2-yl]acetate (CID 6233073) is benzyl 2-[3-oxo-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazin-2-yl]acetate.
What is the SMILES notation for benzyl 2-[3-oxo-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazin-2-yl]acetate?
The canonical SMILES for benzyl 2-[3-oxo-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazin-2-yl]acetate is O=C(/C=C/c1cccs1)NC(=S)N1CCNC(=O)C1CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[3-oxo-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazin-2-yl]acetate?
The InChIKey is UTFSLSUBBWZGBN-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c25-18(9-8-16-7-4-12-30-16)23-21(29)24-11-10-22-20(27)17(24)13-19(26)28-14-15-5-2-1-3-6-15/h1-9,12,17H,10-11,13-14H2,(H,22,27)(H,23,25,29)/b9-8+.
What are the key properties of benzyl 2-[3-oxo-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazin-2-yl]acetate?
benzyl 2-[3-oxo-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazin-2-yl]acetate has a molecular weight of 443.55 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-oxo-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazin-2-yl]acetate is sourced from PubChem (CID 6233073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).