methyl 5-benzyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate

C27H29N3O2S2 — CID 19655411

IUPACmethyl 5-benzyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C27H29N3O2S2/c1-32-26(31)24-20-23(19-22-11-6-3-7-12-22)34-25(24)28-27(33)30-17-15-29(16-18-30)14-8-13-21-9-4-2-5-10-21/h2-13,20H,14-19H2,1H3,(H,28,33)/b13-8+
InChIKeyWOOYWHQCNDCCQH-MDWZMJQESA-N
MW491.68 g/mol
LogP5.15
Rot. Bonds7

About methyl 5-benzyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate

methyl 5-benzyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate (PubChem CID 19655411) has the molecular formula C27H29N3O2S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is methyl 5-benzyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
PubChem CID19655411
Molecular FormulaC27H29N3O2S2
Molecular Weight491.68 g/mol
Exact Mass491.17
IUPAC Namemethyl 5-benzyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C27H29N3O2S2/c1-32-26(31)24-20-23(19-22-11-6-3-7-12-22)34-25(24)28-27(33)30-17-15-29(16-18-30)14-8-13-21-9-4-2-5-10-21/h2-13,20H,14-19H2,1H3,(H,28,33)/b13-8+
InChIKeyWOOYWHQCNDCCQH-MDWZMJQESA-N
XLogP5.15
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-benzyl-2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 19687959
methyl 5-methyl-4-phenyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 19655415
methyl 5-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 19654039
methyl 5-ethyl-2-[(4-phenylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 19654364
ethyl 5-benzyl-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27525290
methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate
CID 19653564
N-(3,5-dimethylphenyl)-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 2192403
methyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 19680194
methyl 2-[[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]amino]benzoate
CID 109004587
N-(2-methylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 1318610
N-(3,5-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 17272299
methyl 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate
CID 19650563

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-benzyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate (CID 19655411) is methyl 5-benzyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-benzyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-benzyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate is COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of methyl 5-benzyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate?
The InChIKey is WOOYWHQCNDCCQH-MDWZMJQESA-N. The full InChI is InChI=1S/C27H29N3O2S2/c1-32-26(31)24-20-23(19-22-11-6-3-7-12-22)34-25(24)28-27(33)30-17-15-29(16-18-30)14-8-13-21-9-4-2-5-10-21/h2-13,20H,14-19H2,1H3,(H,28,33)/b13-8+.
What are the key properties of methyl 5-benzyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate?
methyl 5-benzyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate has a molecular weight of 491.68 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19655411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).