ethyl 6-ethenyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate

C16H18N2O3S — CID 4507924

IUPACethyl 6-ethenyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
SMILESC=Cc1cccc2c1OC1(C)NC(=S)NC2C1C(=O)OCC
InChIInChI=1S/C16H18N2O3S/c1-4-9-7-6-8-10-12-11(14(19)20-5-2)16(3,21-13(9)10)18-15(22)17-12/h4,6-8,11-12H,1,5H2,2-3H3,(H2,17,18,22)
InChIKeyPUVKVEHSIJXBBP-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.14
Rot. Bonds3

About ethyl 6-ethenyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate

ethyl 6-ethenyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate (PubChem CID 4507924) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is ethyl 6-ethenyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethenyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
PubChem CID4507924
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Nameethyl 6-ethenyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
SMILESC=Cc1cccc2c1OC1(C)NC(=S)NC2C1C(=O)OCC
InChIInChI=1S/C16H18N2O3S/c1-4-9-7-6-8-10-12-11(14(19)20-5-2)16(3,21-13(9)10)18-15(22)17-12/h4,6-8,11-12H,1,5H2,2-3H3,(H2,17,18,22)
InChIKeyPUVKVEHSIJXBBP-UHFFFAOYSA-N
XLogP2.14
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethenyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
The IUPAC name of ethyl 6-ethenyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate (CID 4507924) is ethyl 6-ethenyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate.
What is the SMILES notation for ethyl 6-ethenyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
The canonical SMILES for ethyl 6-ethenyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate is C=Cc1cccc2c1OC1(C)NC(=S)NC2C1C(=O)OCC.
What is the InChIKey of ethyl 6-ethenyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
The InChIKey is PUVKVEHSIJXBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-4-9-7-6-8-10-12-11(14(19)20-5-2)16(3,21-13(9)10)18-15(22)17-12/h4,6-8,11-12H,1,5H2,2-3H3,(H2,17,18,22).
What are the key properties of ethyl 6-ethenyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
ethyl 6-ethenyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethenyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate is sourced from PubChem (CID 4507924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).