prop-2-enyl 6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

C17H20N2O4S — CID 4063478

IUPACprop-2-enyl 6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
SMILESC=CCOC(=O)C1C2NC(=S)NC1(C)Oc1c(OCC)cccc12
InChIInChI=1S/C17H20N2O4S/c1-4-9-22-15(20)12-13-10-7-6-8-11(21-5-2)14(10)23-17(12,3)19-16(24)18-13/h4,6-8,12-13H,1,5,9H2,2-3H3,(H2,18,19,24)
InChIKeyVHBRMZAUDAXZCD-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.06
Rot. Bonds5

About prop-2-enyl 6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

prop-2-enyl 6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (PubChem CID 4063478) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is prop-2-enyl 6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
PubChem CID4063478
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Nameprop-2-enyl 6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
SMILESC=CCOC(=O)C1C2NC(=S)NC1(C)Oc1c(OCC)cccc12
InChIInChI=1S/C17H20N2O4S/c1-4-9-22-15(20)12-13-10-7-6-8-11(21-5-2)14(10)23-17(12,3)19-16(24)18-13/h4,6-8,12-13H,1,5,9H2,2-3H3,(H2,18,19,24)
InChIKeyVHBRMZAUDAXZCD-UHFFFAOYSA-N
XLogP2.06
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-enyl 6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The IUPAC name of prop-2-enyl 6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (CID 4063478) is prop-2-enyl 6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.
What is the SMILES notation for prop-2-enyl 6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The canonical SMILES for prop-2-enyl 6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is C=CCOC(=O)C1C2NC(=S)NC1(C)Oc1c(OCC)cccc12.
What is the InChIKey of prop-2-enyl 6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The InChIKey is VHBRMZAUDAXZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-4-9-22-15(20)12-13-10-7-6-8-11(21-5-2)14(10)23-17(12,3)19-16(24)18-13/h4,6-8,12-13H,1,5,9H2,2-3H3,(H2,18,19,24).
What are the key properties of prop-2-enyl 6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
prop-2-enyl 6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate has a molecular weight of 348.42 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is sourced from PubChem (CID 4063478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).