4-(4-methoxyphenyl)-11,11-dimethyl-5-(2-methylprop-2-enylsulfanyl)-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one

C22H24N2O3S2 — CID 23880006

About 4-(4-methoxyphenyl)-11,11-dimethyl-5-(2-methylprop-2-enylsulfanyl)-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one

4-(4-methoxyphenyl)-11,11-dimethyl-5-(2-methylprop-2-enylsulfanyl)-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one (PubChem CID 23880006) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-11,11-dimethyl-5-(2-methylprop-2-enylsulfanyl)-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: 4-(4-methoxyphenyl)-11,11-dimethyl-5-(2-methylprop-2-enylsulfanyl)-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
• PubChem CID: 23880006
• Molecular Formula: C22H24N2O3S2
• Molecular Weight: 428.58 g/mol
• Exact Mass: 428.12
• IUPAC Name: 4-(4-methoxyphenyl)-11,11-dimethyl-5-(2-methylprop-2-enylsulfanyl)-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
• SMILES: C=C(C)CSc1nc2c(=O)c3c(sc2n1-c1ccc(OC)cc1)COC(C)(C)C3
• InChI: InChI=1S/C22H24N2O3S2/c1-13(2)12-28-21-23-18-19(25)16-10-22(3,4)27-11-17(16)29-20(18)24(21)14-6-8-15(26-5)9-7-14/h6-9H,1,10-12H2,2-5H3
• InChIKey: DJEYIJAFIFEZRZ-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 53.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-11,11-dimethyl-5-(2-methylprop-2-enylsulfanyl)-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 4-(4-methoxyphenyl)-11,11-dimethyl-5-(2-methylprop-2-enylsulfanyl)-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one (CID 23880006) is 4-(4-methoxyphenyl)-11,11-dimethyl-5-(2-methylprop-2-enylsulfanyl)-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 4-(4-methoxyphenyl)-11,11-dimethyl-5-(2-methylprop-2-enylsulfanyl)-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 4-(4-methoxyphenyl)-11,11-dimethyl-5-(2-methylprop-2-enylsulfanyl)-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one is C=C(C)CSc1nc2c(=O)c3c(sc2n1-c1ccc(OC)cc1)COC(C)(C)C3.

What is the InChIKey of 4-(4-methoxyphenyl)-11,11-dimethyl-5-(2-methylprop-2-enylsulfanyl)-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one?

The InChIKey is DJEYIJAFIFEZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-13(2)12-28-21-23-18-19(25)16-10-22(3,4)27-11-17(16)29-20(18)24(21)14-6-8-15(26-5)9-7-14/h6-9H,1,10-12H2,2-5H3.

What are the key properties of 4-(4-methoxyphenyl)-11,11-dimethyl-5-(2-methylprop-2-enylsulfanyl)-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one?

4-(4-methoxyphenyl)-11,11-dimethyl-5-(2-methylprop-2-enylsulfanyl)-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 428.58 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methoxyphenyl)-11,11-dimethyl-5-(2-methylprop-2-enylsulfanyl)-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 23880006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).