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

C26H33N3O2S — CID 44644565

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

2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-tert-butylphenyl)acetamide (PubChem CID 44644565) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 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-(4-tert-butylphenyl)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-(4-tert-butylphenyl)acetamide
• PubChem CID: 44644565
• Molecular Formula: C26H33N3O2S
• Molecular Weight: 451.64 g/mol
• Exact Mass: 451.23
• IUPAC Name: 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-tert-butylphenyl)acetamide
• SMILES: CC(C)(C)c1ccc(NC(=O)Cn2cnc3sc4c(c3c2=O)CCC(C(C)(C)C)C4)cc1
• InChI: InChI=1S/C26H33N3O2S/c1-25(2,3)16-7-10-18(11-8-16)28-21(30)14-29-15-27-23-22(24(29)31)19-12-9-17(26(4,5)6)13-20(19)32-23/h7-8,10-11,15,17H,9,12-14H2,1-6H3,(H,28,30)
• InChIKey: AVCSWCSHXUWLGV-UHFFFAOYSA-N
• XLogP: 5.55
• 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	451.64
LogP ≤ 5	5.55
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-(4-tert-butylphenyl)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-(4-tert-butylphenyl)acetamide (CID 44644565) is 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-tert-butylphenyl)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-(4-tert-butylphenyl)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-(4-tert-butylphenyl)acetamide is CC(C)(C)c1ccc(NC(=O)Cn2cnc3sc4c(c3c2=O)CCC(C(C)(C)C)C4)cc1.

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-(4-tert-butylphenyl)acetamide?

The InChIKey is AVCSWCSHXUWLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2S/c1-25(2,3)16-7-10-18(11-8-16)28-21(30)14-29-15-27-23-22(24(29)31)19-12-9-17(26(4,5)6)13-20(19)32-23/h7-8,10-11,15,17H,9,12-14H2,1-6H3,(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-(4-tert-butylphenyl)acetamide?

2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-tert-butylphenyl)acetamide has a molecular weight of 451.64 g/mol, XLogP of 5.55, 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-(4-tert-butylphenyl)acetamide is sourced from PubChem (CID 44644565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).