N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide

C28H28N8O3S4 — CID 25062822

About N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide

N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide (PubChem CID 25062822) has the molecular formula C28H28N8O3S4 and a molecular weight of 652.85 g/mol. Its IUPAC name is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide
• PubChem CID: 25062822
• Molecular Formula: C28H28N8O3S4
• Molecular Weight: 652.85 g/mol
• Exact Mass: 652.12
• IUPAC Name: N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide
• SMILES: CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5scc(-c6ccc(OC)cc6)c45)CC3)cc2)s1
• InChI: InChI=1S/C28H28N8O3S4/c1-3-23-32-33-27(42-23)34-43(37,38)21-10-6-19(7-11-21)31-28(40)36-14-12-35(13-15-36)25-24-22(16-41-26(24)30-17-29-25)18-4-8-20(39-2)9-5-18/h4-11,16-17H,3,12-15H2,1-2H3,(H,31,40)(H,33,34)
• InChIKey: ZKACXXFFGQMYJO-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 125.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.85
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide?

The IUPAC name of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide (CID 25062822) is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide.

What is the SMILES notation for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide?

The canonical SMILES for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide is CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5scc(-c6ccc(OC)cc6)c45)CC3)cc2)s1.

What is the InChIKey of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide?

The InChIKey is ZKACXXFFGQMYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O3S4/c1-3-23-32-33-27(42-23)34-43(37,38)21-10-6-19(7-11-21)31-28(40)36-14-12-35(13-15-36)25-24-22(16-41-26(24)30-17-29-25)18-4-8-20(39-2)9-5-18/h4-11,16-17H,3,12-15H2,1-2H3,(H,31,40)(H,33,34).

What are the key properties of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide?

N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide has a molecular weight of 652.85 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 25062822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).