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

C22H23N5O2S2 — CID 2954837

IUPACethyl 5-phenyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H23N5O2S2/c1-2-29-20(28)17-15-18(16-7-4-3-5-8-16)31-19(17)25-22(30)27-13-11-26(12-14-27)21-23-9-6-10-24-21/h3-10,15H,2,11-14H2,1H3,(H,25,30)
InChIKeyWAAAHPYPZCVYKV-UHFFFAOYSA-N
MW453.59 g/mol
LogP3.90
Rot. Bonds5

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

ethyl 5-phenyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate (PubChem CID 2954837) has the molecular formula C22H23N5O2S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is ethyl 5-phenyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
PubChem CID2954837
Molecular FormulaC22H23N5O2S2
Molecular Weight453.59 g/mol
Exact Mass453.13
IUPAC Nameethyl 5-phenyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H23N5O2S2/c1-2-29-20(28)17-15-18(16-7-4-3-5-8-16)31-19(17)25-22(30)27-13-11-26(12-14-27)21-23-9-6-10-24-21/h3-10,15H,2,11-14H2,1H3,(H,25,30)
InChIKeyWAAAHPYPZCVYKV-UHFFFAOYSA-N
XLogP3.90
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 5-phenyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-phenyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate (CID 2954837) is ethyl 5-phenyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-phenyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCN(c2ncccn2)CC1.
What is the InChIKey of ethyl 5-phenyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate?
The InChIKey is WAAAHPYPZCVYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S2/c1-2-29-20(28)17-15-18(16-7-4-3-5-8-16)31-19(17)25-22(30)27-13-11-26(12-14-27)21-23-9-6-10-24-21/h3-10,15H,2,11-14H2,1H3,(H,25,30).
What are the key properties of ethyl 5-phenyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate?
ethyl 5-phenyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate has a molecular weight of 453.59 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2954837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).