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

C25H31N3O2S — CID 46287844

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

3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(3-ethylphenyl)propanamide (PubChem CID 46287844) 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-(3-ethylphenyl)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-(3-ethylphenyl)propanamide
• PubChem CID: 46287844
• 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-(3-ethylphenyl)propanamide
• SMILES: CCc1cccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC(C(C)(C)C)C4)c1
• InChI: InChI=1S/C25H31N3O2S/c1-5-15-7-6-8-17(13-15)26-21(29)12-11-20-27-23(30)22-18-10-9-16(25(2,3)4)14-19(18)31-24(22)28-20/h6-8,13,16H,5,9-12,14H2,1-4H3,(H,26,29)(H,27,28,30)
• InChIKey: BFPBWQPLRBJJLW-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.61
LogP ≤ 5	5.27
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-(3-ethylphenyl)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-(3-ethylphenyl)propanamide (CID 46287844) is 3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(3-ethylphenyl)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-(3-ethylphenyl)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-(3-ethylphenyl)propanamide is CCc1cccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC(C(C)(C)C)C4)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-(3-ethylphenyl)propanamide?

The InChIKey is BFPBWQPLRBJJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-5-15-7-6-8-17(13-15)26-21(29)12-11-20-27-23(30)22-18-10-9-16(25(2,3)4)14-19(18)31-24(22)28-20/h6-8,13,16H,5,9-12,14H2,1-4H3,(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-(3-ethylphenyl)propanamide?

3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(3-ethylphenyl)propanamide has a molecular weight of 437.61 g/mol, XLogP of 5.27, 5 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-(3-ethylphenyl)propanamide is sourced from PubChem (CID 46287844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).