12-ethyl-12-methyl-4-(2-methylprop-2-enyl)-5-prop-2-enylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C19H24N2O2S2 — CID 3719833

IUPAC12-ethyl-12-methyl-4-(2-methylprop-2-enyl)-5-prop-2-enylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESC=CCSc1nc2sc3c(c2c(=O)n1CC(=C)C)CC(C)(CC)OC3
InChIInChI=1S/C19H24N2O2S2/c1-6-8-24-18-20-16-15(17(22)21(18)10-12(3)4)13-9-19(5,7-2)23-11-14(13)25-16/h6H,1,3,7-11H2,2,4-5H3
InChIKeyKOGGOWBTGNYYQC-UHFFFAOYSA-N
MW376.55 g/mol
LogP4.55
Rot. Bonds6

About 12-ethyl-12-methyl-4-(2-methylprop-2-enyl)-5-prop-2-enylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

12-ethyl-12-methyl-4-(2-methylprop-2-enyl)-5-prop-2-enylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 3719833) has the molecular formula C19H24N2O2S2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 12-ethyl-12-methyl-4-(2-methylprop-2-enyl)-5-prop-2-enylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name12-ethyl-12-methyl-4-(2-methylprop-2-enyl)-5-prop-2-enylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID3719833
Molecular FormulaC19H24N2O2S2
Molecular Weight376.55 g/mol
Exact Mass376.13
IUPAC Name12-ethyl-12-methyl-4-(2-methylprop-2-enyl)-5-prop-2-enylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESC=CCSc1nc2sc3c(c2c(=O)n1CC(=C)C)CC(C)(CC)OC3
InChIInChI=1S/C19H24N2O2S2/c1-6-8-24-18-20-16-15(17(22)21(18)10-12(3)4)13-9-19(5,7-2)23-11-14(13)25-16/h6H,1,3,7-11H2,2,4-5H3
InChIKeyKOGGOWBTGNYYQC-UHFFFAOYSA-N
XLogP4.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

12-ethyl-12-methyl-5-(2-methylpropylsulfanyl)-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 3276310
11,11-dimethyl-4-(2-methylprop-2-enyl)-5-propylsulfanyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 23940653
12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one chloride
CID 53312618
4,4-dimethyl-14-prop-2-enylsulfanyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
CID 171977667
2-[(4-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate
CID 7458262
12-ethyl-12-methyl-4-phenyl-5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2910265
5-butylsulfanyl-12-ethyl-12-methyl-4-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22331831
14-ethyl-14-methyl-7-propylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 5151969
11-ethyl-11-methyl-5-prop-2-enylsulfanyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 23968955
12-ethyl-12-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 166597871
12-ethyl-5-hexylsulfanyl-12-methyl-4-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22331832
2-[[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate
CID 6947269

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-12-methyl-4-(2-methylprop-2-enyl)-5-prop-2-enylsulfanyl-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-12-methyl-4-(2-methylprop-2-enyl)-5-prop-2-enylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 3719833) is 12-ethyl-12-methyl-4-(2-methylprop-2-enyl)-5-prop-2-enylsulfanyl-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-12-methyl-4-(2-methylprop-2-enyl)-5-prop-2-enylsulfanyl-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-12-methyl-4-(2-methylprop-2-enyl)-5-prop-2-enylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is C=CCSc1nc2sc3c(c2c(=O)n1CC(=C)C)CC(C)(CC)OC3.
What is the InChIKey of 12-ethyl-12-methyl-4-(2-methylprop-2-enyl)-5-prop-2-enylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is KOGGOWBTGNYYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S2/c1-6-8-24-18-20-16-15(17(22)21(18)10-12(3)4)13-9-19(5,7-2)23-11-14(13)25-16/h6H,1,3,7-11H2,2,4-5H3.
What are the key properties of 12-ethyl-12-methyl-4-(2-methylprop-2-enyl)-5-prop-2-enylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
12-ethyl-12-methyl-4-(2-methylprop-2-enyl)-5-prop-2-enylsulfanyl-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 376.55 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-12-methyl-4-(2-methylprop-2-enyl)-5-prop-2-enylsulfanyl-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 3719833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).