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

C27H29N3O2S2 — CID 19655415

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

methyl 5-methyl-4-phenyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate (PubChem CID 19655415) has the molecular formula C27H29N3O2S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is methyl 5-methyl-4-phenyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-methyl-4-phenyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
• PubChem CID: 19655415
• Molecular Formula: C27H29N3O2S2
• Molecular Weight: 491.68 g/mol
• Exact Mass: 491.17
• IUPAC Name: methyl 5-methyl-4-phenyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)sc(C)c1-c1ccccc1
• InChI: InChI=1S/C27H29N3O2S2/c1-20-23(22-13-7-4-8-14-22)24(26(31)32-2)25(34-20)28-27(33)30-18-16-29(17-19-30)15-9-12-21-10-5-3-6-11-21/h3-14H,15-19H2,1-2H3,(H,28,33)/b12-9+
• InChIKey: HMKVDUKXXVXCBY-FMIVXFBMSA-N
• XLogP: 5.54
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.68
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-phenyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 5-methyl-4-phenyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate (CID 19655415) is methyl 5-methyl-4-phenyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for methyl 5-methyl-4-phenyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate?

The canonical SMILES for methyl 5-methyl-4-phenyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)sc(C)c1-c1ccccc1.

What is the InChIKey of methyl 5-methyl-4-phenyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate?

The InChIKey is HMKVDUKXXVXCBY-FMIVXFBMSA-N. The full InChI is InChI=1S/C27H29N3O2S2/c1-20-23(22-13-7-4-8-14-22)24(26(31)32-2)25(34-20)28-27(33)30-18-16-29(17-19-30)15-9-12-21-10-5-3-6-11-21/h3-14H,15-19H2,1-2H3,(H,28,33)/b12-9+.

What are the key properties of methyl 5-methyl-4-phenyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate?

methyl 5-methyl-4-phenyl-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 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-methyl-4-phenyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19655415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).