11-ethyl-11-methyl-4-phenyl-5-prop-2-enylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one

C21H22N2O2S2 — CID 23849996

IUPAC11-ethyl-11-methyl-4-phenyl-5-prop-2-enylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
SMILESC=CCSc1nc2c(=O)c3c(sc2n1-c1ccccc1)COC(C)(CC)C3
InChIInChI=1S/C21H22N2O2S2/c1-4-11-26-20-22-17-18(24)15-12-21(3,5-2)25-13-16(15)27-19(17)23(20)14-9-7-6-8-10-14/h4,6-10H,1,5,11-13H2,2-3H3
InChIKeyAKWHRGZJRUGUKZ-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.97
Rot. Bonds5

About 11-ethyl-11-methyl-4-phenyl-5-prop-2-enylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one

11-ethyl-11-methyl-4-phenyl-5-prop-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 23849996) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 11-ethyl-11-methyl-4-phenyl-5-prop-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 Name11-ethyl-11-methyl-4-phenyl-5-prop-2-enylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
PubChem CID23849996
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC Name11-ethyl-11-methyl-4-phenyl-5-prop-2-enylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
SMILESC=CCSc1nc2c(=O)c3c(sc2n1-c1ccccc1)COC(C)(CC)C3
InChIInChI=1S/C21H22N2O2S2/c1-4-11-26-20-22-17-18(24)15-12-21(3,5-2)25-13-16(15)27-19(17)23(20)14-9-7-6-8-10-14/h4,6-10H,1,5,11-13H2,2-3H3
InChIKeyAKWHRGZJRUGUKZ-UHFFFAOYSA-N
XLogP4.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-ethyl-11-methyl-4-phenyl-5-prop-2-enylsulfanyl-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-ethyl-11-methyl-4-phenyl-5-prop-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 11-ethyl-11-methyl-4-phenyl-5-prop-2-enylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one (CID 23849996) is 11-ethyl-11-methyl-4-phenyl-5-prop-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 11-ethyl-11-methyl-4-phenyl-5-prop-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 11-ethyl-11-methyl-4-phenyl-5-prop-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=CCSc1nc2c(=O)c3c(sc2n1-c1ccccc1)COC(C)(CC)C3.
What is the InChIKey of 11-ethyl-11-methyl-4-phenyl-5-prop-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 AKWHRGZJRUGUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-4-11-26-20-22-17-18(24)15-12-21(3,5-2)25-13-16(15)27-19(17)23(20)14-9-7-6-8-10-14/h4,6-10H,1,5,11-13H2,2-3H3.
What are the key properties of 11-ethyl-11-methyl-4-phenyl-5-prop-2-enylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one?
11-ethyl-11-methyl-4-phenyl-5-prop-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 398.55 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-11-methyl-4-phenyl-5-prop-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 23849996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).