5-[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H27N3O2S — CID 102246440

IUPAC5-[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C/C=C/c2cc3c4c(c2)CCCN4CCC3)C(=O)N(CC)C1=S
InChIInChI=1S/C23H27N3O2S/c1-3-25-21(27)19(22(28)26(4-2)23(25)29)11-5-8-16-14-17-9-6-12-24-13-7-10-18(15-16)20(17)24/h5,8,11,14-15H,3-4,6-7,9-10,12-13H2,1-2H3/b8-5+
InChIKeyHUOKCQZNVKMEPK-VMPITWQZSA-N
MW409.56 g/mol
LogP3.32
Rot. Bonds4

About 5-[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 102246440) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 5-[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID102246440
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name5-[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C/C=C/c2cc3c4c(c2)CCCN4CCC3)C(=O)N(CC)C1=S
InChIInChI=1S/C23H27N3O2S/c1-3-25-21(27)19(22(28)26(4-2)23(25)29)11-5-8-16-14-17-9-6-12-24-13-7-10-18(15-16)20(17)24/h5,8,11,14-15H,3-4,6-7,9-10,12-13H2,1-2H3/b8-5+
InChIKeyHUOKCQZNVKMEPK-VMPITWQZSA-N
XLogP3.32
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 102246440) is 5-[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=C/C=C/c2cc3c4c(c2)CCCN4CCC3)C(=O)N(CC)C1=S.
What is the InChIKey of 5-[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HUOKCQZNVKMEPK-VMPITWQZSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-3-25-21(27)19(22(28)26(4-2)23(25)29)11-5-8-16-14-17-9-6-12-24-13-7-10-18(15-16)20(17)24/h5,8,11,14-15H,3-4,6-7,9-10,12-13H2,1-2H3/b8-5+.
What are the key properties of 5-[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 409.56 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 102246440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).