6-methyl-5-[(2R)-2-methylbutyl]-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one

C20H21N5O2S2 — CID 26008250

About 6-methyl-5-[(2R)-2-methylbutyl]-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one

6-methyl-5-[(2R)-2-methylbutyl]-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 26008250) has the molecular formula C20H21N5O2S2 and a molecular weight of 427.56 g/mol. Its IUPAC name is 6-methyl-5-[(2R)-2-methylbutyl]-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-methyl-5-[(2R)-2-methylbutyl]-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 26008250
• Molecular Formula: C20H21N5O2S2
• Molecular Weight: 427.56 g/mol
• Exact Mass: 427.11
• IUPAC Name: 6-methyl-5-[(2R)-2-methylbutyl]-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: CC[C@@H](C)Cc1c(C)sc2nc(SCn3nnc4ccccc4c3=O)[nH]c(=O)c12
• InChI: InChI=1S/C20H21N5O2S2/c1-4-11(2)9-14-12(3)29-18-16(14)17(26)21-20(22-18)28-10-25-19(27)13-7-5-6-8-15(13)23-24-25/h5-8,11H,4,9-10H2,1-3H3,(H,21,22,26)/t11-/m1/s1
• InChIKey: OPNKPCLAKRGKDB-LLVKDONJSA-N
• XLogP: 3.74
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.56
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[(2R)-2-methylbutyl]-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 6-methyl-5-[(2R)-2-methylbutyl]-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 26008250) is 6-methyl-5-[(2R)-2-methylbutyl]-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-methyl-5-[(2R)-2-methylbutyl]-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 6-methyl-5-[(2R)-2-methylbutyl]-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one is CC[C@@H](C)Cc1c(C)sc2nc(SCn3nnc4ccccc4c3=O)[nH]c(=O)c12.

What is the InChIKey of 6-methyl-5-[(2R)-2-methylbutyl]-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is OPNKPCLAKRGKDB-LLVKDONJSA-N. The full InChI is InChI=1S/C20H21N5O2S2/c1-4-11(2)9-14-12(3)29-18-16(14)17(26)21-20(22-18)28-10-25-19(27)13-7-5-6-8-15(13)23-24-25/h5-8,11H,4,9-10H2,1-3H3,(H,21,22,26)/t11-/m1/s1.

What are the key properties of 6-methyl-5-[(2R)-2-methylbutyl]-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?

6-methyl-5-[(2R)-2-methylbutyl]-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 427.56 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-5-[(2R)-2-methylbutyl]-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 26008250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).