N-[(3-methoxyphenyl)methyl]-N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide

C21H23N3O2S2 — CID 112783336

About N-[(3-methoxyphenyl)methyl]-N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide

N-[(3-methoxyphenyl)methyl]-N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide (PubChem CID 112783336) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide.

Molecular Properties

• Compound Name: N-[(3-methoxyphenyl)methyl]-N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
• PubChem CID: 112783336
• Molecular Formula: C21H23N3O2S2
• Molecular Weight: 413.57 g/mol
• Exact Mass: 413.12
• IUPAC Name: N-[(3-methoxyphenyl)methyl]-N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
• SMILES: COc1cccc(CN(C)C(=O)CSc2ncnc3sc4c(c23)CCCC4)c1
• InChI: InChI=1S/C21H23N3O2S2/c1-24(11-14-6-5-7-15(10-14)26-2)18(25)12-27-20-19-16-8-3-4-9-17(16)28-21(19)23-13-22-20/h5-7,10,13H,3-4,8-9,11-12H2,1-2H3
• InChIKey: CCTGRNVDTKTNDS-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 55.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.57
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(3-methoxyphenyl)methyl]-N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide (CID 112783336) is N-[(3-methoxyphenyl)methyl]-N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide.

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

The canonical SMILES for N-[(3-methoxyphenyl)methyl]-N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide is COc1cccc(CN(C)C(=O)CSc2ncnc3sc4c(c23)CCCC4)c1.

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

The InChIKey is CCTGRNVDTKTNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-24(11-14-6-5-7-15(10-14)26-2)18(25)12-27-20-19-16-8-3-4-9-17(16)28-21(19)23-13-22-20/h5-7,10,13H,3-4,8-9,11-12H2,1-2H3.

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

N-[(3-methoxyphenyl)methyl]-N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide has a molecular weight of 413.57 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxyphenyl)methyl]-N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide is sourced from PubChem (CID 112783336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).