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

C22H26N2O2S2 — CID 23794711

IUPAC11,11-dimethyl-4-(2-phenylethyl)-5-propylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
SMILESCCCSc1nc2c(=O)c3c(sc2n1CCc1ccccc1)COC(C)(C)C3
InChIInChI=1S/C22H26N2O2S2/c1-4-12-27-21-23-18-19(25)16-13-22(2,3)26-14-17(16)28-20(18)24(21)11-10-15-8-6-5-7-9-15/h5-9H,4,10-14H2,1-3H3
InChIKeyUZNNHAIZUZTYCE-UHFFFAOYSA-N
MW414.60 g/mol
LogP5.05
Rot. Bonds6

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

11,11-dimethyl-4-(2-phenylethyl)-5-propylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one (PubChem CID 23794711) has the molecular formula C22H26N2O2S2 and a molecular weight of 414.60 g/mol. Its IUPAC name is 11,11-dimethyl-4-(2-phenylethyl)-5-propylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one.

Molecular Properties

Compound Name11,11-dimethyl-4-(2-phenylethyl)-5-propylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
PubChem CID23794711
Molecular FormulaC22H26N2O2S2
Molecular Weight414.60 g/mol
Exact Mass414.14
IUPAC Name11,11-dimethyl-4-(2-phenylethyl)-5-propylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
SMILESCCCSc1nc2c(=O)c3c(sc2n1CCc1ccccc1)COC(C)(C)C3
InChIInChI=1S/C22H26N2O2S2/c1-4-12-27-21-23-18-19(25)16-13-22(2,3)26-14-17(16)28-20(18)24(21)11-10-15-8-6-5-7-9-15/h5-9H,4,10-14H2,1-3H3
InChIKeyUZNNHAIZUZTYCE-UHFFFAOYSA-N
XLogP5.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.60
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11,11-dimethyl-4-(2-phenylethyl)-5-propylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-4-(2-phenylethyl)-5-propylsulfanyl-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 11,11-dimethyl-4-(2-phenylethyl)-5-propylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one (CID 23794711) is 11,11-dimethyl-4-(2-phenylethyl)-5-propylsulfanyl-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 11,11-dimethyl-4-(2-phenylethyl)-5-propylsulfanyl-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 11,11-dimethyl-4-(2-phenylethyl)-5-propylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one is CCCSc1nc2c(=O)c3c(sc2n1CCc1ccccc1)COC(C)(C)C3.
What is the InChIKey of 11,11-dimethyl-4-(2-phenylethyl)-5-propylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one?
The InChIKey is UZNNHAIZUZTYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S2/c1-4-12-27-21-23-18-19(25)16-13-22(2,3)26-14-17(16)28-20(18)24(21)11-10-15-8-6-5-7-9-15/h5-9H,4,10-14H2,1-3H3.
What are the key properties of 11,11-dimethyl-4-(2-phenylethyl)-5-propylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one?
11,11-dimethyl-4-(2-phenylethyl)-5-propylsulfanyl-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 414.60 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-4-(2-phenylethyl)-5-propylsulfanyl-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 23794711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).