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

C15H16N2O4S — CID 852581

IUPACmethyl (1R,9R,13S)-12-acetyl-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]2c3ccccc3O[C@@]1(C)NC(=S)N2C(C)=O
InChIInChI=1S/C15H16N2O4S/c1-8(18)17-12-9-6-4-5-7-10(9)21-15(2,16-14(17)22)11(12)13(19)20-3/h4-7,11-12H,1-3H3,(H,16,22)/t11-,12+,15-/m1/s1
InChIKeyPNPIKNKUTPBYED-TYNCELHUSA-N
MW320.37 g/mol
LogP1.36
Rot. Bonds1

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

methyl (1R,9R,13S)-12-acetyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate (PubChem CID 852581) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is methyl (1R,9R,13S)-12-acetyl-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 (1R,9R,13S)-12-acetyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
PubChem CID852581
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Namemethyl (1R,9R,13S)-12-acetyl-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]2c3ccccc3O[C@@]1(C)NC(=S)N2C(C)=O
InChIInChI=1S/C15H16N2O4S/c1-8(18)17-12-9-6-4-5-7-10(9)21-15(2,16-14(17)22)11(12)13(19)20-3/h4-7,11-12H,1-3H3,(H,16,22)/t11-,12+,15-/m1/s1
InChIKeyPNPIKNKUTPBYED-TYNCELHUSA-N
XLogP1.36
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

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
methyl (1R,9R,13S)-9,10-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 718060
methyl (1R,13S,17R)-13-methyl-15-sulfanylidene-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaene-17-carboxylate
CID 98146235
methyl 1-acetyl-4-methylidene-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 3585513
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
methyl (13E)-13-[(4-fluorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 6105607
methyl (2S,3S)-1-acetyl-2-phenyl-2,3-dihydroindole-3-carboxylate
CID 11652283
methyl 4-chloro-3-fluoro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 106460249
methyl (1R,9S,13R)-6-methoxy-10-(2-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 100804702
prop-2-enyl (1S,9R,13R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 98045714
methyl (1S,9S,13E,16S)-9-methyl-14-oxo-13-(2-oxo-1H-indol-3-ylidene)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 2141500
methyl 1-acetyl-6-(2-methoxyphenyl)-4-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4746023

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,13S)-12-acetyl-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 (1R,9R,13S)-12-acetyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate (CID 852581) is methyl (1R,9R,13S)-12-acetyl-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 (1R,9R,13S)-12-acetyl-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 (1R,9R,13S)-12-acetyl-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]2c3ccccc3O[C@@]1(C)NC(=S)N2C(C)=O.
What is the InChIKey of methyl (1R,9R,13S)-12-acetyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
The InChIKey is PNPIKNKUTPBYED-TYNCELHUSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-8(18)17-12-9-6-4-5-7-10(9)21-15(2,16-14(17)22)11(12)13(19)20-3/h4-7,11-12H,1-3H3,(H,16,22)/t11-,12+,15-/m1/s1.
What are the key properties of methyl (1R,9R,13S)-12-acetyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
methyl (1R,9R,13S)-12-acetyl-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 320.37 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,13S)-12-acetyl-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 852581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).