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

C27H33N3OS2 — CID 3200233

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

2-[(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 3200233) has the molecular formula C27H33N3OS2 and a molecular weight of 479.72 g/mol. Its IUPAC name is 2-[(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide
• PubChem CID: 3200233
• Molecular Formula: C27H33N3OS2
• Molecular Weight: 479.72 g/mol
• Exact Mass: 479.21
• IUPAC Name: 2-[(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide
• SMILES: CC(C)(C)C1CCc2c(sc3nc(C4CC4)nc(SCC(=O)NCCc4ccccc4)c23)C1
• InChI: InChI=1S/C27H33N3OS2/c1-27(2,3)19-11-12-20-21(15-19)33-26-23(20)25(29-24(30-26)18-9-10-18)32-16-22(31)28-14-13-17-7-5-4-6-8-17/h4-8,18-19H,9-16H2,1-3H3,(H,28,31)
• InChIKey: BYTCTRFZYJWKKW-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.72
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide (CID 3200233) is 2-[(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide.

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

The canonical SMILES for 2-[(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide is CC(C)(C)C1CCc2c(sc3nc(C4CC4)nc(SCC(=O)NCCc4ccccc4)c23)C1.

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

The InChIKey is BYTCTRFZYJWKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3OS2/c1-27(2,3)19-11-12-20-21(15-19)33-26-23(20)25(29-24(30-26)18-9-10-18)32-16-22(31)28-14-13-17-7-5-4-6-8-17/h4-8,18-19H,9-16H2,1-3H3,(H,28,31).

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

2-[(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 479.72 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 3200233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).