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

C30H38N4O2S — CID 3192742

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

1-[4-(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone (PubChem CID 3192742) has the molecular formula C30H38N4O2S and a molecular weight of 518.73 g/mol. Its IUPAC name is 1-[4-(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone.

Molecular Properties

• Compound Name: 1-[4-(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
• PubChem CID: 3192742
• Molecular Formula: C30H38N4O2S
• Molecular Weight: 518.73 g/mol
• Exact Mass: 518.27
• IUPAC Name: 1-[4-(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
• SMILES: Cc1cccc(OCC(=O)N2CCN(c3nc(C4CC4)nc4sc5c(c34)CCC(C(C)(C)C)C5)CC2)c1
• InChI: InChI=1S/C30H38N4O2S/c1-19-6-5-7-22(16-19)36-18-25(35)33-12-14-34(15-13-33)28-26-23-11-10-21(30(2,3)4)17-24(23)37-29(26)32-27(31-28)20-8-9-20/h5-7,16,20-21H,8-15,17-18H2,1-4H3
• InChIKey: PNJXYTGOLRUODY-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 58.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.73
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone (CID 3192742) is 1-[4-(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone.

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

The canonical SMILES for 1-[4-(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone is Cc1cccc(OCC(=O)N2CCN(c3nc(C4CC4)nc4sc5c(c34)CCC(C(C)(C)C)C5)CC2)c1.

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

The InChIKey is PNJXYTGOLRUODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2S/c1-19-6-5-7-22(16-19)36-18-25(35)33-12-14-34(15-13-33)28-26-23-11-10-21(30(2,3)4)17-24(23)37-29(26)32-27(31-28)20-8-9-20/h5-7,16,20-21H,8-15,17-18H2,1-4H3.

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

1-[4-(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone has a molecular weight of 518.73 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone is sourced from PubChem (CID 3192742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).