6-[2-(4-chlorophenyl)-2-oxoethyl]-12,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

C25H21ClN2O4S — CID 56692477

About 6-[2-(4-chlorophenyl)-2-oxoethyl]-12,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

6-[2-(4-chlorophenyl)-2-oxoethyl]-12,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (PubChem CID 56692477) has the molecular formula C25H21ClN2O4S and a molecular weight of 480.97 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)-2-oxoethyl]-12,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.

Molecular Properties

• Compound Name: 6-[2-(4-chlorophenyl)-2-oxoethyl]-12,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
• PubChem CID: 56692477
• Molecular Formula: C25H21ClN2O4S
• Molecular Weight: 480.97 g/mol
• Exact Mass: 480.09
• IUPAC Name: 6-[2-(4-chlorophenyl)-2-oxoethyl]-12,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
• SMILES: CC1(C)Cc2c(sc3c2c(=O)n(-c2ccccc2)c(=O)n3CC(=O)c2ccc(Cl)cc2)CO1
• InChI: InChI=1S/C25H21ClN2O4S/c1-25(2)12-18-20(14-32-25)33-23-21(18)22(30)28(17-6-4-3-5-7-17)24(31)27(23)13-19(29)15-8-10-16(26)11-9-15/h3-11H,12-14H2,1-2H3
• InChIKey: FGDSFFQFUKEICQ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 70.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.97
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)-2-oxoethyl]-12,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?

The IUPAC name of 6-[2-(4-chlorophenyl)-2-oxoethyl]-12,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (CID 56692477) is 6-[2-(4-chlorophenyl)-2-oxoethyl]-12,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.

What is the SMILES notation for 6-[2-(4-chlorophenyl)-2-oxoethyl]-12,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?

The canonical SMILES for 6-[2-(4-chlorophenyl)-2-oxoethyl]-12,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is CC1(C)Cc2c(sc3c2c(=O)n(-c2ccccc2)c(=O)n3CC(=O)c2ccc(Cl)cc2)CO1.

What is the InChIKey of 6-[2-(4-chlorophenyl)-2-oxoethyl]-12,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?

The InChIKey is FGDSFFQFUKEICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4S/c1-25(2)12-18-20(14-32-25)33-23-21(18)22(30)28(17-6-4-3-5-7-17)24(31)27(23)13-19(29)15-8-10-16(26)11-9-15/h3-11H,12-14H2,1-2H3.

What are the key properties of 6-[2-(4-chlorophenyl)-2-oxoethyl]-12,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?

6-[2-(4-chlorophenyl)-2-oxoethyl]-12,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione has a molecular weight of 480.97 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-chlorophenyl)-2-oxoethyl]-12,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is sourced from PubChem (CID 56692477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).