3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

C23H23BrN4OS2 — CID 5213615

About 3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (PubChem CID 5213615) has the molecular formula C23H23BrN4OS2 and a molecular weight of 515.50 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.

Molecular Properties

• Compound Name: 3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
• PubChem CID: 5213615
• Molecular Formula: C23H23BrN4OS2
• Molecular Weight: 515.50 g/mol
• Exact Mass: 514.05
• IUPAC Name: 3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
• SMILES: Cc1cc(C)n(-c2nc(SCc3ccc(Br)cc3)c3c4c(sc3n2)COC(C)(C)C4)n1
• InChI: InChI=1S/C23H23BrN4OS2/c1-13-9-14(2)28(27-13)22-25-20(30-12-15-5-7-16(24)8-6-15)19-17-10-23(3,4)29-11-18(17)31-21(19)26-22/h5-9H,10-12H2,1-4H3
• InChIKey: UYBSPUWCYVDUTJ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 52.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.50
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?

The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (CID 5213615) is 3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.

What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?

The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is Cc1cc(C)n(-c2nc(SCc3ccc(Br)cc3)c3c4c(sc3n2)COC(C)(C)C4)n1.

What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?

The InChIKey is UYBSPUWCYVDUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4OS2/c1-13-9-14(2)28(27-13)22-25-20(30-12-15-5-7-16(24)8-6-15)19-17-10-23(3,4)29-11-18(17)31-21(19)26-22/h5-9H,10-12H2,1-4H3.

What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?

3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene has a molecular weight of 515.50 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is sourced from PubChem (CID 5213615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).