12-ethyl-4-(4-methoxyphenyl)-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C22H26N2O3S2 — CID 3803292

About 12-ethyl-4-(4-methoxyphenyl)-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

12-ethyl-4-(4-methoxyphenyl)-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 3803292) has the molecular formula C22H26N2O3S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 12-ethyl-4-(4-methoxyphenyl)-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

• Compound Name: 12-ethyl-4-(4-methoxyphenyl)-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• PubChem CID: 3803292
• Molecular Formula: C22H26N2O3S2
• Molecular Weight: 430.60 g/mol
• Exact Mass: 430.14
• IUPAC Name: 12-ethyl-4-(4-methoxyphenyl)-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• SMILES: CCC1(C)Cc2c(sc3nc(SC(C)C)n(-c4ccc(OC)cc4)c(=O)c23)CO1
• InChI: InChI=1S/C22H26N2O3S2/c1-6-22(4)11-16-17(12-27-22)29-19-18(16)20(25)24(21(23-19)28-13(2)3)14-7-9-15(26-5)10-8-14/h7-10,13H,6,11-12H2,1-5H3
• InChIKey: TUQDKSAFBYIILD-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 53.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.60
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-4-(4-methoxyphenyl)-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The IUPAC name of 12-ethyl-4-(4-methoxyphenyl)-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 3803292) is 12-ethyl-4-(4-methoxyphenyl)-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

What is the SMILES notation for 12-ethyl-4-(4-methoxyphenyl)-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The canonical SMILES for 12-ethyl-4-(4-methoxyphenyl)-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCC1(C)Cc2c(sc3nc(SC(C)C)n(-c4ccc(OC)cc4)c(=O)c23)CO1.

What is the InChIKey of 12-ethyl-4-(4-methoxyphenyl)-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The InChIKey is TUQDKSAFBYIILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S2/c1-6-22(4)11-16-17(12-27-22)29-19-18(16)20(25)24(21(23-19)28-13(2)3)14-7-9-15(26-5)10-8-14/h7-10,13H,6,11-12H2,1-5H3.

What are the key properties of 12-ethyl-4-(4-methoxyphenyl)-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

12-ethyl-4-(4-methoxyphenyl)-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 430.60 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-ethyl-4-(4-methoxyphenyl)-12-methyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 3803292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).