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

C14H15BrN2O3S — CID 106460803

IUPACmethyl 6-bromo-9,10-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
SMILESCOC(=O)C1C2NC(=S)N(C)C1(C)Oc1c(Br)cccc12
InChIInChI=1S/C14H15BrN2O3S/c1-14-9(12(18)19-3)10(16-13(21)17(14)2)7-5-4-6-8(15)11(7)20-14/h4-6,9-10H,1-3H3,(H,16,21)
InChIKeyUZTCGFURPLAQQH-UHFFFAOYSA-N
MW371.26 g/mol
LogP2.21
Rot. Bonds1

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

methyl 6-bromo-9,10-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (PubChem CID 106460803) has the molecular formula C14H15BrN2O3S and a molecular weight of 371.26 g/mol. Its IUPAC name is methyl 6-bromo-9,10-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-9,10-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
PubChem CID106460803
Molecular FormulaC14H15BrN2O3S
Molecular Weight371.26 g/mol
Exact Mass370.00
IUPAC Namemethyl 6-bromo-9,10-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
SMILESCOC(=O)C1C2NC(=S)N(C)C1(C)Oc1c(Br)cccc12
InChIInChI=1S/C14H15BrN2O3S/c1-14-9(12(18)19-3)10(16-13(21)17(14)2)7-5-4-6-8(15)11(7)20-14/h4-6,9-10H,1-3H3,(H,16,21)
InChIKeyUZTCGFURPLAQQH-UHFFFAOYSA-N
XLogP2.21
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-bromo-9,10-dimethyl-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 methyl 6-bromo-9,10-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The IUPAC name of methyl 6-bromo-9,10-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (CID 106460803) is methyl 6-bromo-9,10-dimethyl-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 methyl 6-bromo-9,10-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The canonical SMILES for methyl 6-bromo-9,10-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is COC(=O)C1C2NC(=S)N(C)C1(C)Oc1c(Br)cccc12.
What is the InChIKey of methyl 6-bromo-9,10-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The InChIKey is UZTCGFURPLAQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3S/c1-14-9(12(18)19-3)10(16-13(21)17(14)2)7-5-4-6-8(15)11(7)20-14/h4-6,9-10H,1-3H3,(H,16,21).
What are the key properties of methyl 6-bromo-9,10-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
methyl 6-bromo-9,10-dimethyl-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 371.26 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-9,10-dimethyl-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 106460803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).