diethyl 3-methyl-5-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate

C21H26N4O4S2 — CID 19655152

IUPACdiethyl 3-methyl-5-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)N2CCN(c3ccccn3)CC2)c(C(=O)OCC)c1C
InChIInChI=1S/C21H26N4O4S2/c1-4-28-19(26)16-14(3)17(20(27)29-5-2)31-18(16)23-21(30)25-12-10-24(11-13-25)15-8-6-7-9-22-15/h6-9H,4-5,10-13H2,1-3H3,(H,23,30)
InChIKeyVDYZIHYGVJGSAY-UHFFFAOYSA-N
MW462.60 g/mol
LogP3.32
Rot. Bonds6

About diethyl 3-methyl-5-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 19655152) has the molecular formula C21H26N4O4S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is diethyl 3-methyl-5-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
PubChem CID19655152
Molecular FormulaC21H26N4O4S2
Molecular Weight462.60 g/mol
Exact Mass462.14
IUPAC Namediethyl 3-methyl-5-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)N2CCN(c3ccccn3)CC2)c(C(=O)OCC)c1C
InChIInChI=1S/C21H26N4O4S2/c1-4-28-19(26)16-14(3)17(20(27)29-5-2)31-18(16)23-21(30)25-12-10-24(11-13-25)15-8-6-7-9-22-15/h6-9H,4-5,10-13H2,1-3H3,(H,23,30)
InChIKeyVDYZIHYGVJGSAY-UHFFFAOYSA-N
XLogP3.32
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,5-dimethyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 10716271
ethyl 5-acetyl-4-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 4691794
diethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19653825
diethyl 5-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19711698
diethyl 5-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 31992939
diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19649307
diethyl 5-(2-hydroxyethoxycarbothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 11537799
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate
CID 19653704
dimethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19653824
ethyl N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]carbamate
CID 112994654
ethyl 2-[[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]amino]benzoate
CID 109004841

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate (CID 19655152) is diethyl 3-methyl-5-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=S)N2CCN(c3ccccn3)CC2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is VDYZIHYGVJGSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S2/c1-4-28-19(26)16-14(3)17(20(27)29-5-2)31-18(16)23-21(30)25-12-10-24(11-13-25)15-8-6-7-9-22-15/h6-9H,4-5,10-13H2,1-3H3,(H,23,30).
What are the key properties of diethyl 3-methyl-5-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 462.60 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19655152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).