(12R)-5-(2-phenylethylsulfanyl)-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C23H26N2O2S2 — CID 1416227

About (12R)-5-(2-phenylethylsulfanyl)-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

(12R)-5-(2-phenylethylsulfanyl)-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 1416227) has the molecular formula C23H26N2O2S2 and a molecular weight of 426.61 g/mol. Its IUPAC name is (12R)-5-(2-phenylethylsulfanyl)-12-propan-2-yl-4-prop-2-enyl-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: (12R)-5-(2-phenylethylsulfanyl)-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• PubChem CID: 1416227
• Molecular Formula: C23H26N2O2S2
• Molecular Weight: 426.61 g/mol
• Exact Mass: 426.14
• IUPAC Name: (12R)-5-(2-phenylethylsulfanyl)-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• SMILES: C=CCn1c(SCCc2ccccc2)nc2sc3c(c2c1=O)C[C@H](C(C)C)OC3
• InChI: InChI=1S/C23H26N2O2S2/c1-4-11-25-22(26)20-17-13-18(15(2)3)27-14-19(17)29-21(20)24-23(25)28-12-10-16-8-6-5-7-9-16/h4-9,15,18H,1,10-14H2,2-3H3/t18-/m1/s1
• InChIKey: GSAJOYCTDXCTOH-GOSISDBHSA-N
• XLogP: 5.08
• TPSA: 44.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.61
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12R)-5-(2-phenylethylsulfanyl)-12-propan-2-yl-4-prop-2-enyl-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 (12R)-5-(2-phenylethylsulfanyl)-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 1416227) is (12R)-5-(2-phenylethylsulfanyl)-12-propan-2-yl-4-prop-2-enyl-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 (12R)-5-(2-phenylethylsulfanyl)-12-propan-2-yl-4-prop-2-enyl-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 (12R)-5-(2-phenylethylsulfanyl)-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is C=CCn1c(SCCc2ccccc2)nc2sc3c(c2c1=O)C[C@H](C(C)C)OC3.

What is the InChIKey of (12R)-5-(2-phenylethylsulfanyl)-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The InChIKey is GSAJOYCTDXCTOH-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26N2O2S2/c1-4-11-25-22(26)20-17-13-18(15(2)3)27-14-19(17)29-21(20)24-23(25)28-12-10-16-8-6-5-7-9-16/h4-9,15,18H,1,10-14H2,2-3H3/t18-/m1/s1.

What are the key properties of (12R)-5-(2-phenylethylsulfanyl)-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

(12R)-5-(2-phenylethylsulfanyl)-12-propan-2-yl-4-prop-2-enyl-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 426.61 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (12R)-5-(2-phenylethylsulfanyl)-12-propan-2-yl-4-prop-2-enyl-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 1416227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).