(5-bromopyrimidin-2-yl)-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone

C34H34BrClN4O4S2Si — CID 139831497

About (5-bromopyrimidin-2-yl)-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone

(5-bromopyrimidin-2-yl)-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone (PubChem CID 139831497) has the molecular formula C34H34BrClN4O4S2Si and a molecular weight of 770.25 g/mol. Its IUPAC name is (5-bromopyrimidin-2-yl)-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (5-bromopyrimidin-2-yl)-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone
• PubChem CID: 139831497
• Molecular Formula: C34H34BrClN4O4S2Si
• Molecular Weight: 770.25 g/mol
• Exact Mass: 768.07
• IUPAC Name: (5-bromopyrimidin-2-yl)-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone
• SMILES: CC(C)(C)[Si](OCC1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1C(=O)c1ncc(Br)cn1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H34BrClN4O4S2Si/c1-34(2,3)47(28-10-6-4-7-11-28,29-12-8-5-9-13-29)44-23-27-22-39(16-17-40(27)33(41)32-37-20-25(35)21-38-32)46(42,43)31-18-24-14-15-26(36)19-30(24)45-31/h4-15,18-21,27H,16-17,22-23H2,1-3H3
• InChIKey: SRNPPRHQYWDTMR-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 92.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.25
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-bromopyrimidin-2-yl)-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone?

The IUPAC name of (5-bromopyrimidin-2-yl)-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone (CID 139831497) is (5-bromopyrimidin-2-yl)-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone.

What is the SMILES notation for (5-bromopyrimidin-2-yl)-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone?

The canonical SMILES for (5-bromopyrimidin-2-yl)-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone is CC(C)(C)[Si](OCC1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1C(=O)c1ncc(Br)cn1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (5-bromopyrimidin-2-yl)-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone?

The InChIKey is SRNPPRHQYWDTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34BrClN4O4S2Si/c1-34(2,3)47(28-10-6-4-7-11-28,29-12-8-5-9-13-29)44-23-27-22-39(16-17-40(27)33(41)32-37-20-25(35)21-38-32)46(42,43)31-18-24-14-15-26(36)19-30(24)45-31/h4-15,18-21,27H,16-17,22-23H2,1-3H3.

What are the key properties of (5-bromopyrimidin-2-yl)-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone?

(5-bromopyrimidin-2-yl)-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone has a molecular weight of 770.25 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromopyrimidin-2-yl)-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 139831497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).