ethyl 5-benzyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate

C23H25N5O2S2 — CID 2957168

IUPACethyl 5-benzyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H25N5O2S2/c1-2-30-21(29)19-16-18(15-17-7-4-3-5-8-17)32-20(19)26-23(31)28-13-11-27(12-14-28)22-24-9-6-10-25-22/h3-10,16H,2,11-15H2,1H3,(H,26,31)
InChIKeyJKFIWMUDFOYNJK-UHFFFAOYSA-N
MW467.62 g/mol
LogP3.82
Rot. Bonds6

About ethyl 5-benzyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate

ethyl 5-benzyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate (PubChem CID 2957168) has the molecular formula C23H25N5O2S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is ethyl 5-benzyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
PubChem CID2957168
Molecular FormulaC23H25N5O2S2
Molecular Weight467.62 g/mol
Exact Mass467.14
IUPAC Nameethyl 5-benzyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H25N5O2S2/c1-2-30-21(29)19-16-18(15-17-7-4-3-5-8-17)32-20(19)26-23(31)28-13-11-27(12-14-28)22-24-9-6-10-25-22/h3-10,16H,2,11-15H2,1H3,(H,26,31)
InChIKeyJKFIWMUDFOYNJK-UHFFFAOYSA-N
XLogP3.82
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-benzyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate (CID 2957168) is ethyl 5-benzyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-benzyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate is CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCN(c2ncccn2)CC1.
What is the InChIKey of ethyl 5-benzyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate?
The InChIKey is JKFIWMUDFOYNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S2/c1-2-30-21(29)19-16-18(15-17-7-4-3-5-8-17)32-20(19)26-23(31)28-13-11-27(12-14-28)22-24-9-6-10-25-22/h3-10,16H,2,11-15H2,1H3,(H,26,31).
What are the key properties of ethyl 5-benzyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate?
ethyl 5-benzyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate has a molecular weight of 467.62 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2957168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).