4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-2-(piperidin-1-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine

C32H27N7S5 — CID 166353600

About 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-2-(piperidin-1-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine

4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-2-(piperidin-1-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine (PubChem CID 166353600) has the molecular formula C32H27N7S5 and a molecular weight of 669.95 g/mol. Its IUPAC name is 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-2-(piperidin-1-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-2-(piperidin-1-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine
• PubChem CID: 166353600
• Molecular Formula: C32H27N7S5
• Molecular Weight: 669.95 g/mol
• Exact Mass: 669.09
• IUPAC Name: 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-2-(piperidin-1-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine
• SMILES: c1ccc(-n2c(CSc3nc4ccccc4s3)nnc2Sc2nc(CN3CCCCC3)nc3scc(-c4cccs4)c23)cc1
• InChI: InChI=1S/C32H27N7S5/c1-3-10-21(11-4-1)39-27(20-42-32-33-23-12-5-6-13-25(23)43-32)36-37-31(39)44-30-28-22(24-14-9-17-40-24)19-41-29(28)34-26(35-30)18-38-15-7-2-8-16-38/h1,3-6,9-14,17,19H,2,7-8,15-16,18,20H2
• InChIKey: MDHBDJYCXPFNLQ-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 72.62 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.95
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-2-(piperidin-1-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine?

The IUPAC name of 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-2-(piperidin-1-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine (CID 166353600) is 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-2-(piperidin-1-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine.

What is the SMILES notation for 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-2-(piperidin-1-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine?

The canonical SMILES for 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-2-(piperidin-1-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine is c1ccc(-n2c(CSc3nc4ccccc4s3)nnc2Sc2nc(CN3CCCCC3)nc3scc(-c4cccs4)c23)cc1.

What is the InChIKey of 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-2-(piperidin-1-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine?

The InChIKey is MDHBDJYCXPFNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N7S5/c1-3-10-21(11-4-1)39-27(20-42-32-33-23-12-5-6-13-25(23)43-32)36-37-31(39)44-30-28-22(24-14-9-17-40-24)19-41-29(28)34-26(35-30)18-38-15-7-2-8-16-38/h1,3-6,9-14,17,19H,2,7-8,15-16,18,20H2.

What are the key properties of 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-2-(piperidin-1-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine?

4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-2-(piperidin-1-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine has a molecular weight of 669.95 g/mol, XLogP of 9.04, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-2-(piperidin-1-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 166353600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).