methyl (1S,9S,13R)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate

C13H14N2O3S — CID 748488

IUPACmethyl (1S,9S,13R)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2NC(=S)N[C@@]1(C)Oc1ccccc12
InChIInChI=1S/C13H14N2O3S/c1-13-9(11(16)17-2)10(14-12(19)15-13)7-5-3-4-6-8(7)18-13/h3-6,9-10H,1-2H3,(H2,14,15,19)/t9-,10+,13-/m0/s1
InChIKeyIORKJGJPARDVOZ-CWSCBRNRSA-N
MW278.33 g/mol
LogP1.10
Rot. Bonds1

About methyl (1S,9S,13R)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate

methyl (1S,9S,13R)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate (PubChem CID 748488) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is methyl (1S,9S,13R)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9S,13R)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
PubChem CID748488
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Namemethyl (1S,9S,13R)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2NC(=S)N[C@@]1(C)Oc1ccccc12
InChIInChI=1S/C13H14N2O3S/c1-13-9(11(16)17-2)10(14-12(19)15-13)7-5-3-4-6-8(7)18-13/h3-6,9-10H,1-2H3,(H2,14,15,19)/t9-,10+,13-/m0/s1
InChIKeyIORKJGJPARDVOZ-CWSCBRNRSA-N
XLogP1.10
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,9S,13R)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,9S,13R)-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 methyl (1S,9S,13R)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate (CID 748488) is methyl (1S,9S,13R)-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 methyl (1S,9S,13R)-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 methyl (1S,9S,13R)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate is COC(=O)[C@@H]1[C@@H]2NC(=S)N[C@@]1(C)Oc1ccccc12.
What is the InChIKey of methyl (1S,9S,13R)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
The InChIKey is IORKJGJPARDVOZ-CWSCBRNRSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-13-9(11(16)17-2)10(14-12(19)15-13)7-5-3-4-6-8(7)18-13/h3-6,9-10H,1-2H3,(H2,14,15,19)/t9-,10+,13-/m0/s1.
What are the key properties of methyl (1S,9S,13R)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
methyl (1S,9S,13R)-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 278.33 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9S,13R)-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 748488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).