2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

C23H24F3N3O2S — CID 4559782

About 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 4559782) has the molecular formula C23H24F3N3O2S and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 4559782
• Molecular Formula: C23H24F3N3O2S
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.15
• IUPAC Name: 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: CC(C)(C)C1CCc2c(sc3ncn(CC(=O)Nc4cccc(C(F)(F)F)c4)c(=O)c23)C1
• InChI: InChI=1S/C23H24F3N3O2S/c1-22(2,3)13-7-8-16-17(10-13)32-20-19(16)21(31)29(12-27-20)11-18(30)28-15-6-4-5-14(9-15)23(24,25)26/h4-6,9,12-13H,7-8,10-11H2,1-3H3,(H,28,30)
• InChIKey: DENWYHXURYXOPH-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (CID 4559782) is 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is CC(C)(C)C1CCc2c(sc3ncn(CC(=O)Nc4cccc(C(F)(F)F)c4)c(=O)c23)C1.

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

The InChIKey is DENWYHXURYXOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O2S/c1-22(2,3)13-7-8-16-17(10-13)32-20-19(16)21(31)29(12-27-20)11-18(30)28-15-6-4-5-14(9-15)23(24,25)26/h4-6,9,12-13H,7-8,10-11H2,1-3H3,(H,28,30).

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

2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 463.53 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4559782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).