2-[[(6R)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

C24H22N4O2S3 — CID 42126820

About 2-[[(6R)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

2-[[(6R)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 42126820) has the molecular formula C24H22N4O2S3 and a molecular weight of 494.67 g/mol. Its IUPAC name is 2-[[(6R)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[(6R)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 42126820
• Molecular Formula: C24H22N4O2S3
• Molecular Weight: 494.67 g/mol
• Exact Mass: 494.09
• IUPAC Name: 2-[[(6R)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
• SMILES: Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3Cc3ccccc3)S[C@H](C)C4)sc2c1
• InChI: InChI=1S/C24H22N4O2S3/c1-14-8-9-17-19(10-14)33-23(25-17)27-20(29)13-31-24-26-18-11-15(2)32-21(18)22(30)28(24)12-16-6-4-3-5-7-16/h3-10,15H,11-13H2,1-2H3,(H,25,27,29)/t15-/m1/s1
• InChIKey: XXZBINCQYXBZAW-OAHLLOKOSA-N
• XLogP: 4.98
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.67
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(6R)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[[(6R)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 42126820) is 2-[[(6R)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[[(6R)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[[(6R)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3Cc3ccccc3)S[C@H](C)C4)sc2c1.

What is the InChIKey of 2-[[(6R)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is XXZBINCQYXBZAW-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H22N4O2S3/c1-14-8-9-17-19(10-14)33-23(25-17)27-20(29)13-31-24-26-18-11-15(2)32-21(18)22(30)28(24)12-16-6-4-3-5-7-16/h3-10,15H,11-13H2,1-2H3,(H,25,27,29)/t15-/m1/s1.

What are the key properties of 2-[[(6R)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

2-[[(6R)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 494.67 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(6R)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 42126820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).