13-ethyl-13-methyl-6-(4-methylphenyl)-5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one

C30H33N3O3S — CID 5100261

About 13-ethyl-13-methyl-6-(4-methylphenyl)-5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one

13-ethyl-13-methyl-6-(4-methylphenyl)-5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one (PubChem CID 5100261) has the molecular formula C30H33N3O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is 13-ethyl-13-methyl-6-(4-methylphenyl)-5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one.

Molecular Properties

• Compound Name: 13-ethyl-13-methyl-6-(4-methylphenyl)-5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
• PubChem CID: 5100261
• Molecular Formula: C30H33N3O3S
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.22
• IUPAC Name: 13-ethyl-13-methyl-6-(4-methylphenyl)-5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
• SMILES: CCC1(C)Cc2nc3nc(SCc4ccc(OC(C)C)cc4)n(-c4ccc(C)cc4)c(=O)c3cc2CO1
• InChI: InChI=1S/C30H33N3O3S/c1-6-30(5)16-26-22(17-35-30)15-25-27(31-26)32-29(33(28(25)34)23-11-7-20(4)8-12-23)37-18-21-9-13-24(14-10-21)36-19(2)3/h7-15,19H,6,16-18H2,1-5H3
• InChIKey: ZXHOAVGDWJBDBW-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 66.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 13-ethyl-13-methyl-6-(4-methylphenyl)-5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one?

The IUPAC name of 13-ethyl-13-methyl-6-(4-methylphenyl)-5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one (CID 5100261) is 13-ethyl-13-methyl-6-(4-methylphenyl)-5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one.

What is the SMILES notation for 13-ethyl-13-methyl-6-(4-methylphenyl)-5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one?

The canonical SMILES for 13-ethyl-13-methyl-6-(4-methylphenyl)-5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one is CCC1(C)Cc2nc3nc(SCc4ccc(OC(C)C)cc4)n(-c4ccc(C)cc4)c(=O)c3cc2CO1.

What is the InChIKey of 13-ethyl-13-methyl-6-(4-methylphenyl)-5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one?

The InChIKey is ZXHOAVGDWJBDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3S/c1-6-30(5)16-26-22(17-35-30)15-25-27(31-26)32-29(33(28(25)34)23-11-7-20(4)8-12-23)37-18-21-9-13-24(14-10-21)36-19(2)3/h7-15,19H,6,16-18H2,1-5H3.

What are the key properties of 13-ethyl-13-methyl-6-(4-methylphenyl)-5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one?

13-ethyl-13-methyl-6-(4-methylphenyl)-5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one has a molecular weight of 515.68 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-ethyl-13-methyl-6-(4-methylphenyl)-5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one is sourced from PubChem (CID 5100261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).