5-bromo-3-[[(6S)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazenyl]-1H-indol-2-ol

C23H24BrN5OS — CID 136748761

About 5-bromo-3-[[(6S)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazenyl]-1H-indol-2-ol

5-bromo-3-[[(6S)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazenyl]-1H-indol-2-ol (PubChem CID 136748761) has the molecular formula C23H24BrN5OS and a molecular weight of 498.45 g/mol. Its IUPAC name is 5-bromo-3-[[(6S)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazenyl]-1H-indol-2-ol.

Molecular Properties

• Compound Name: 5-bromo-3-[[(6S)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazenyl]-1H-indol-2-ol
• PubChem CID: 136748761
• Molecular Formula: C23H24BrN5OS
• Molecular Weight: 498.45 g/mol
• Exact Mass: 497.09
• IUPAC Name: 5-bromo-3-[[(6S)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazenyl]-1H-indol-2-ol
• SMILES: CCC(C)(C)[C@H]1CCc2sc3ncnc(/N=N/c4c(O)[nH]c5ccc(Br)cc45)c3c2C1
• InChI: InChI=1S/C23H24BrN5OS/c1-4-23(2,3)12-5-8-17-15(9-12)18-20(25-11-26-22(18)31-17)29-28-19-14-10-13(24)6-7-16(14)27-21(19)30/h6-7,10-12,27,30H,4-5,8-9H2,1-3H3/b29-28+/t12-/m0/s1
• InChIKey: ZTQZWBLZSAKIJL-IJQOLWARSA-N
• XLogP: 7.60
• TPSA: 86.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.45
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[(6S)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazenyl]-1H-indol-2-ol?

The IUPAC name of 5-bromo-3-[[(6S)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazenyl]-1H-indol-2-ol (CID 136748761) is 5-bromo-3-[[(6S)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazenyl]-1H-indol-2-ol.

What is the SMILES notation for 5-bromo-3-[[(6S)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazenyl]-1H-indol-2-ol?

The canonical SMILES for 5-bromo-3-[[(6S)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazenyl]-1H-indol-2-ol is CCC(C)(C)[C@H]1CCc2sc3ncnc(/N=N/c4c(O)[nH]c5ccc(Br)cc45)c3c2C1.

What is the InChIKey of 5-bromo-3-[[(6S)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazenyl]-1H-indol-2-ol?

The InChIKey is ZTQZWBLZSAKIJL-IJQOLWARSA-N. The full InChI is InChI=1S/C23H24BrN5OS/c1-4-23(2,3)12-5-8-17-15(9-12)18-20(25-11-26-22(18)31-17)29-28-19-14-10-13(24)6-7-16(14)27-21(19)30/h6-7,10-12,27,30H,4-5,8-9H2,1-3H3/b29-28+/t12-/m0/s1.

What are the key properties of 5-bromo-3-[[(6S)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazenyl]-1H-indol-2-ol?

5-bromo-3-[[(6S)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazenyl]-1H-indol-2-ol has a molecular weight of 498.45 g/mol, XLogP of 7.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[[(6S)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazenyl]-1H-indol-2-ol is sourced from PubChem (CID 136748761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).