5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-11-ethyl-11-methyl-4-phenyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one

C26H23BrN2O3S2 — CID 23736932

About 5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-11-ethyl-11-methyl-4-phenyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one

5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-11-ethyl-11-methyl-4-phenyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one (PubChem CID 23736932) has the molecular formula C26H23BrN2O3S2 and a molecular weight of 555.52 g/mol. Its IUPAC name is 5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-11-ethyl-11-methyl-4-phenyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one.

Molecular Properties

• Compound Name: 5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-11-ethyl-11-methyl-4-phenyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
• PubChem CID: 23736932
• Molecular Formula: C26H23BrN2O3S2
• Molecular Weight: 555.52 g/mol
• Exact Mass: 554.03
• IUPAC Name: 5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-11-ethyl-11-methyl-4-phenyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
• SMILES: CCC1(C)Cc2c(sc3c(nc(SCC(=O)c4ccc(Br)cc4)n3-c3ccccc3)c2=O)CO1
• InChI: InChI=1S/C26H23BrN2O3S2/c1-3-26(2)13-19-21(14-32-26)34-24-22(23(19)31)28-25(29(24)18-7-5-4-6-8-18)33-15-20(30)16-9-11-17(27)12-10-16/h4-12H,3,13-15H2,1-2H3
• InChIKey: MNSDWDKQTRYWTH-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 61.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.52
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-11-ethyl-11-methyl-4-phenyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one?

The IUPAC name of 5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-11-ethyl-11-methyl-4-phenyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one (CID 23736932) is 5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-11-ethyl-11-methyl-4-phenyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one.

What is the SMILES notation for 5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-11-ethyl-11-methyl-4-phenyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one?

The canonical SMILES for 5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-11-ethyl-11-methyl-4-phenyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one is CCC1(C)Cc2c(sc3c(nc(SCC(=O)c4ccc(Br)cc4)n3-c3ccccc3)c2=O)CO1.

What is the InChIKey of 5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-11-ethyl-11-methyl-4-phenyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one?

The InChIKey is MNSDWDKQTRYWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN2O3S2/c1-3-26(2)13-19-21(14-32-26)34-24-22(23(19)31)28-25(29(24)18-7-5-4-6-8-18)33-15-20(30)16-9-11-17(27)12-10-16/h4-12H,3,13-15H2,1-2H3.

What are the key properties of 5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-11-ethyl-11-methyl-4-phenyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one?

5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-11-ethyl-11-methyl-4-phenyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one has a molecular weight of 555.52 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-11-ethyl-11-methyl-4-phenyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one is sourced from PubChem (CID 23736932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).