[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate

C22H24N2O4S — CID 8006868

About [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate

[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate (PubChem CID 8006868) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate.

Molecular Properties

• Compound Name: [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate
• PubChem CID: 8006868
• Molecular Formula: C22H24N2O4S
• Molecular Weight: 412.51 g/mol
• Exact Mass: 412.15
• IUPAC Name: [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate
• SMILES: Cc1cccc(C)c1OCC(=O)OCc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3
• InChI: InChI=1S/C22H24N2O4S/c1-12-7-8-15-16(9-12)29-22-19(15)21(26)23-17(24-22)10-27-18(25)11-28-20-13(2)5-4-6-14(20)3/h4-6,12H,7-11H2,1-3H3,(H,23,24,26)/t12-/m1/s1
• InChIKey: PAYIZCUMBCSPMH-GFCCVEGCSA-N
• XLogP: 3.85
• TPSA: 81.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.51
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate?

The IUPAC name of [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate (CID 8006868) is [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate.

What is the SMILES notation for [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate?

The canonical SMILES for [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate is Cc1cccc(C)c1OCC(=O)OCc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3.

What is the InChIKey of [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate?

The InChIKey is PAYIZCUMBCSPMH-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-12-7-8-15-16(9-12)29-22-19(15)21(26)23-17(24-22)10-27-18(25)11-28-20-13(2)5-4-6-14(20)3/h4-6,12H,7-11H2,1-3H3,(H,23,24,26)/t12-/m1/s1.

What are the key properties of [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate?

[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate has a molecular weight of 412.51 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 8006868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).