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

C25H35N3OS2 — CID 3200241

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

1-(azepan-1-yl)-2-[(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone (PubChem CID 3200241) has the molecular formula C25H35N3OS2 and a molecular weight of 457.71 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(azepan-1-yl)-2-[(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
• PubChem CID: 3200241
• Molecular Formula: C25H35N3OS2
• Molecular Weight: 457.71 g/mol
• Exact Mass: 457.22
• IUPAC Name: 1-(azepan-1-yl)-2-[(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
• SMILES: CC(C)(C)C1CCc2c(sc3nc(C4CC4)nc(SCC(=O)N4CCCCCC4)c23)C1
• InChI: InChI=1S/C25H35N3OS2/c1-25(2,3)17-10-11-18-19(14-17)31-24-21(18)23(26-22(27-24)16-8-9-16)30-15-20(29)28-12-6-4-5-7-13-28/h16-17H,4-15H2,1-3H3
• InChIKey: GTOAYJKGQCVZCJ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 46.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.71
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(azepan-1-yl)-2-[(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone (CID 3200241) is 1-(azepan-1-yl)-2-[(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone.

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

The canonical SMILES for 1-(azepan-1-yl)-2-[(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone is CC(C)(C)C1CCc2c(sc3nc(C4CC4)nc(SCC(=O)N4CCCCCC4)c23)C1.

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

The InChIKey is GTOAYJKGQCVZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3OS2/c1-25(2,3)17-10-11-18-19(14-17)31-24-21(18)23(26-22(27-24)16-8-9-16)30-15-20(29)28-12-6-4-5-7-13-28/h16-17H,4-15H2,1-3H3.

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

1-(azepan-1-yl)-2-[(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone has a molecular weight of 457.71 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azepan-1-yl)-2-[(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone is sourced from PubChem (CID 3200241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).