3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide

C25H31N3O2S — CID 20930485

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

3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide (PubChem CID 20930485) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide.

Molecular Properties

• Compound Name: 3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide
• PubChem CID: 20930485
• Molecular Formula: C25H31N3O2S
• Molecular Weight: 437.61 g/mol
• Exact Mass: 437.21
• IUPAC Name: 3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide
• SMILES: CC(C)(C)C1CCc2c(sc3nc(CCC(=O)NCCc4ccccc4)[nH]c(=O)c23)C1
• InChI: InChI=1S/C25H31N3O2S/c1-25(2,3)17-9-10-18-19(15-17)31-24-22(18)23(30)27-20(28-24)11-12-21(29)26-14-13-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3,(H,26,29)(H,27,28,30)
• InChIKey: SBHAYQYMCLZIRI-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.61
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide (CID 20930485) is 3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide.

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

The canonical SMILES for 3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide is CC(C)(C)C1CCc2c(sc3nc(CCC(=O)NCCc4ccccc4)[nH]c(=O)c23)C1.

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

The InChIKey is SBHAYQYMCLZIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-25(2,3)17-9-10-18-19(15-17)31-24-22(18)23(30)27-20(28-24)11-12-21(29)26-14-13-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3,(H,26,29)(H,27,28,30).

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

3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide has a molecular weight of 437.61 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 20930485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).