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

C17H25N3O6S3 — CID 2211477

IUPACdiethyl 3-methyl-5-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)N2CCN(S(C)(=O)=O)CC2)c(C(=O)OCC)c1C
InChIInChI=1S/C17H25N3O6S3/c1-5-25-15(21)12-11(3)13(16(22)26-6-2)28-14(12)18-17(27)19-7-9-20(10-8-19)29(4,23)24/h5-10H2,1-4H3,(H,18,27)
InChIKeyCJHDCCYXMFPWOJ-UHFFFAOYSA-N
MW463.60 g/mol
LogP1.68
Rot. Bonds6

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

diethyl 3-methyl-5-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 2211477) has the molecular formula C17H25N3O6S3 and a molecular weight of 463.60 g/mol. Its IUPAC name is diethyl 3-methyl-5-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
PubChem CID2211477
Molecular FormulaC17H25N3O6S3
Molecular Weight463.60 g/mol
Exact Mass463.09
IUPAC Namediethyl 3-methyl-5-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)N2CCN(S(C)(=O)=O)CC2)c(C(=O)OCC)c1C
InChIInChI=1S/C17H25N3O6S3/c1-5-25-15(21)12-11(3)13(16(22)26-6-2)28-14(12)18-17(27)19-7-9-20(10-8-19)29(4,23)24/h5-10H2,1-4H3,(H,18,27)
InChIKeyCJHDCCYXMFPWOJ-UHFFFAOYSA-N
XLogP1.68
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 51.68
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

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 3-methyl-5-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19655152
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
diethyl 3-methyl-5-[[2-(4-methylsulfonylphenyl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 41139588
diethyl 5-(2-hydroxyethoxycarbothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 11537799
dimethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19653824
ethyl 4,5-dimethyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 10716271
diethyl 3-methyl-5-[[2-(4-methylsulfonylbenzoyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 16514591
dimethyl 5-[(4-cyclohexylpiperazine-1-carbothioyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1246820
diethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2171781
diethyl 3-methyl-5-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2883986

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate (CID 2211477) is diethyl 3-methyl-5-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=S)N2CCN(S(C)(=O)=O)CC2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is CJHDCCYXMFPWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6S3/c1-5-25-15(21)12-11(3)13(16(22)26-6-2)28-14(12)18-17(27)19-7-9-20(10-8-19)29(4,23)24/h5-10H2,1-4H3,(H,18,27).
What are the key properties of diethyl 3-methyl-5-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 463.60 g/mol, XLogP of 1.68, 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-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2211477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).