5-(2,6-dimethylphenyl)-2-oxa-9-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaene

C25H28N4OS — CID 163246817

About 5-(2,6-dimethylphenyl)-2-oxa-9-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaene

5-(2,6-dimethylphenyl)-2-oxa-9-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaene (PubChem CID 163246817) has the molecular formula C25H28N4OS and a molecular weight of 432.59 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)-2-oxa-9-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaene.

Molecular Properties

• Compound Name: 5-(2,6-dimethylphenyl)-2-oxa-9-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaene
• PubChem CID: 163246817
• Molecular Formula: C25H28N4OS
• Molecular Weight: 432.59 g/mol
• Exact Mass: 432.20
• IUPAC Name: 5-(2,6-dimethylphenyl)-2-oxa-9-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaene
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)NCC1CCCC(C1)O2
• InChI: InChI=1S/C25H28N4OS/c1-16-6-3-7-17(2)24(16)22-14-23-28-25(27-22)29-31-21-11-5-9-19(13-21)26-15-18-8-4-10-20(12-18)30-23/h3,5-7,9,11,13-14,18,20,26H,4,8,10,12,15H2,1-2H3,(H,27,28,29)
• InChIKey: OPQWSBUUWJONRY-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 59.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.59
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylphenyl)-2-oxa-9-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaene?

The IUPAC name of 5-(2,6-dimethylphenyl)-2-oxa-9-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaene (CID 163246817) is 5-(2,6-dimethylphenyl)-2-oxa-9-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaene.

What is the SMILES notation for 5-(2,6-dimethylphenyl)-2-oxa-9-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaene?

The canonical SMILES for 5-(2,6-dimethylphenyl)-2-oxa-9-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaene is Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)NCC1CCCC(C1)O2.

What is the InChIKey of 5-(2,6-dimethylphenyl)-2-oxa-9-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaene?

The InChIKey is OPQWSBUUWJONRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4OS/c1-16-6-3-7-17(2)24(16)22-14-23-28-25(27-22)29-31-21-11-5-9-19(13-21)26-15-18-8-4-10-20(12-18)30-23/h3,5-7,9,11,13-14,18,20,26H,4,8,10,12,15H2,1-2H3,(H,27,28,29).

What are the key properties of 5-(2,6-dimethylphenyl)-2-oxa-9-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaene?

5-(2,6-dimethylphenyl)-2-oxa-9-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaene has a molecular weight of 432.59 g/mol, XLogP of 6.24, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-dimethylphenyl)-2-oxa-9-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaene is sourced from PubChem (CID 163246817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).