(4R)-3-methyl-1-(7H-purin-6-yl)-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C16H13N7OS2 — CID 135898346

About (4R)-3-methyl-1-(7H-purin-6-yl)-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4R)-3-methyl-1-(7H-purin-6-yl)-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135898346) has the molecular formula C16H13N7OS2 and a molecular weight of 383.46 g/mol. Its IUPAC name is (4R)-3-methyl-1-(7H-purin-6-yl)-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: (4R)-3-methyl-1-(7H-purin-6-yl)-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 135898346
• Molecular Formula: C16H13N7OS2
• Molecular Weight: 383.46 g/mol
• Exact Mass: 383.06
• IUPAC Name: (4R)-3-methyl-1-(7H-purin-6-yl)-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: Cc1nn(-c2ncnc3nc[nH]c23)c2c1[C@H](c1cccs1)SCC(=O)N2
• InChI: InChI=1S/C16H13N7OS2/c1-8-11-13(9-3-2-4-25-9)26-5-10(24)21-15(11)23(22-8)16-12-14(18-6-17-12)19-7-20-16/h2-4,6-7,13H,5H2,1H3,(H,21,24)(H,17,18,19,20)/t13-/m0/s1
• InChIKey: JJYJOBUOFSNBBU-ZDUSSCGKSA-N
• XLogP: 2.68
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.46
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R)-3-methyl-1-(7H-purin-6-yl)-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The IUPAC name of (4R)-3-methyl-1-(7H-purin-6-yl)-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135898346) is (4R)-3-methyl-1-(7H-purin-6-yl)-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

What is the SMILES notation for (4R)-3-methyl-1-(7H-purin-6-yl)-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The canonical SMILES for (4R)-3-methyl-1-(7H-purin-6-yl)-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2ncnc3nc[nH]c23)c2c1[C@H](c1cccs1)SCC(=O)N2.

What is the InChIKey of (4R)-3-methyl-1-(7H-purin-6-yl)-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The InChIKey is JJYJOBUOFSNBBU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H13N7OS2/c1-8-11-13(9-3-2-4-25-9)26-5-10(24)21-15(11)23(22-8)16-12-14(18-6-17-12)19-7-20-16/h2-4,6-7,13H,5H2,1H3,(H,21,24)(H,17,18,19,20)/t13-/m0/s1.

What are the key properties of (4R)-3-methyl-1-(7H-purin-6-yl)-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

(4R)-3-methyl-1-(7H-purin-6-yl)-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 383.46 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-methyl-1-(7H-purin-6-yl)-4-thiophen-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135898346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).