methyl 9-methyl-11-methylsulfanyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate iodide

C14H16IN2O3S- — CID 21230948

IUPACmethyl 9-methyl-11-methylsulfanyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate iodide
SMILESCOC(=O)C1C2N=C(SC)NC1(C)Oc1ccccc12.[I-]
InChIInChI=1S/C14H16N2O3S.HI/c1-14-10(12(17)18-2)11(15-13(16-14)20-3)8-6-4-5-7-9(8)19-14;/h4-7,10-11H,1-3H3,(H,15,16);1H/p-1
InChIKeyJXOCCCZTZLHGGS-UHFFFAOYSA-M
MW419.26 g/mol
LogP-1.05
Rot. Bonds1

About methyl 9-methyl-11-methylsulfanyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate iodide

methyl 9-methyl-11-methylsulfanyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate iodide (PubChem CID 21230948) has the molecular formula C14H16IN2O3S- and a molecular weight of 419.26 g/mol. Its IUPAC name is methyl 9-methyl-11-methylsulfanyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate iodide.

Molecular Properties

Compound Namemethyl 9-methyl-11-methylsulfanyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate iodide
PubChem CID21230948
Molecular FormulaC14H16IN2O3S-
Molecular Weight419.26 g/mol
Exact Mass418.99
IUPAC Namemethyl 9-methyl-11-methylsulfanyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate iodide
SMILESCOC(=O)C1C2N=C(SC)NC1(C)Oc1ccccc12.[I-]
InChIInChI=1S/C14H16N2O3S.HI/c1-14-10(12(17)18-2)11(15-13(16-14)20-3)8-6-4-5-7-9(8)19-14;/h4-7,10-11H,1-3H3,(H,15,16);1H/p-1
InChIKeyJXOCCCZTZLHGGS-UHFFFAOYSA-M
XLogP-1.05
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 9-methyl-11-methylsulfanyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate iodide?
The IUPAC name of methyl 9-methyl-11-methylsulfanyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate iodide (CID 21230948) is methyl 9-methyl-11-methylsulfanyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate iodide.
What is the SMILES notation for methyl 9-methyl-11-methylsulfanyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate iodide?
The canonical SMILES for methyl 9-methyl-11-methylsulfanyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate iodide is COC(=O)C1C2N=C(SC)NC1(C)Oc1ccccc12.[I-].
What is the InChIKey of methyl 9-methyl-11-methylsulfanyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate iodide?
The InChIKey is JXOCCCZTZLHGGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16N2O3S.HI/c1-14-10(12(17)18-2)11(15-13(16-14)20-3)8-6-4-5-7-9(8)19-14;/h4-7,10-11H,1-3H3,(H,15,16);1H/p-1.
What are the key properties of methyl 9-methyl-11-methylsulfanyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate iodide?
methyl 9-methyl-11-methylsulfanyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate iodide has a molecular weight of 419.26 g/mol, XLogP of -1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-methyl-11-methylsulfanyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate iodide is sourced from PubChem (CID 21230948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).