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

C14H16N2O3S — CID 2864475

IUPACethyl 9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
SMILESCCOC(=O)C1C2NC(=S)NC1(C)Oc1ccccc12
InChIInChI=1S/C14H16N2O3S/c1-3-18-12(17)10-11-8-6-4-5-7-9(8)19-14(10,2)16-13(20)15-11/h4-7,10-11H,3H2,1-2H3,(H2,15,16,20)
InChIKeyRTLLPSILKQLBGZ-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.49
Rot. Bonds2

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

ethyl 9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate (PubChem CID 2864475) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl 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 9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
PubChem CID2864475
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Nameethyl 9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
SMILESCCOC(=O)C1C2NC(=S)NC1(C)Oc1ccccc12
InChIInChI=1S/C14H16N2O3S/c1-3-18-12(17)10-11-8-6-4-5-7-9(8)19-14(10,2)16-13(20)15-11/h4-7,10-11H,3H2,1-2H3,(H2,15,16,20)
InChIKeyRTLLPSILKQLBGZ-UHFFFAOYSA-N
XLogP1.49
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.49
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 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 9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate (CID 2864475) is ethyl 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 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 9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate is CCOC(=O)C1C2NC(=S)NC1(C)Oc1ccccc12.
What is the InChIKey of ethyl 9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
The InChIKey is RTLLPSILKQLBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-3-18-12(17)10-11-8-6-4-5-7-9(8)19-14(10,2)16-13(20)15-11/h4-7,10-11H,3H2,1-2H3,(H2,15,16,20).
What are the key properties of ethyl 9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
ethyl 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 292.36 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 2864475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).