2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(2-methylphenyl)methyl]acetamide

C21H23N3O2S — CID 8576587

About 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(2-methylphenyl)methyl]acetamide

2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(2-methylphenyl)methyl]acetamide (PubChem CID 8576587) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(2-methylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(2-methylphenyl)methyl]acetamide
• PubChem CID: 8576587
• Molecular Formula: C21H23N3O2S
• Molecular Weight: 381.50 g/mol
• Exact Mass: 381.15
• IUPAC Name: 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(2-methylphenyl)methyl]acetamide
• SMILES: Cc1ccccc1CNC(=O)Cn1cnc2sc3c(c2c1=O)CC[C@H](C)C3
• InChI: InChI=1S/C21H23N3O2S/c1-13-7-8-16-17(9-13)27-20-19(16)21(26)24(12-23-20)11-18(25)22-10-15-6-4-3-5-14(15)2/h3-6,12-13H,7-11H2,1-2H3,(H,22,25)/t13-/m0/s1
• InChIKey: SZEROAWUZKSAJU-ZDUSSCGKSA-N
• XLogP: 3.21
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.50
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(2-methylphenyl)methyl]acetamide?

The IUPAC name of 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(2-methylphenyl)methyl]acetamide (CID 8576587) is 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(2-methylphenyl)methyl]acetamide.

What is the SMILES notation for 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(2-methylphenyl)methyl]acetamide?

The canonical SMILES for 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(2-methylphenyl)methyl]acetamide is Cc1ccccc1CNC(=O)Cn1cnc2sc3c(c2c1=O)CC[C@H](C)C3.

What is the InChIKey of 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(2-methylphenyl)methyl]acetamide?

The InChIKey is SZEROAWUZKSAJU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-13-7-8-16-17(9-13)27-20-19(16)21(26)24(12-23-20)11-18(25)22-10-15-6-4-3-5-14(15)2/h3-6,12-13H,7-11H2,1-2H3,(H,22,25)/t13-/m0/s1.

What are the key properties of 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(2-methylphenyl)methyl]acetamide?

2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(2-methylphenyl)methyl]acetamide has a molecular weight of 381.50 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(2-methylphenyl)methyl]acetamide is sourced from PubChem (CID 8576587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).