methyl 9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate

C20H20N2O3S — CID 46369517

IUPACmethyl 9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C1CC(C)(O2)N(c2ccc(C)cc2)C(=S)N1
InChIInChI=1S/C20H20N2O3S/c1-12-4-7-14(8-5-12)22-19(26)21-16-11-20(22,2)25-17-9-6-13(10-15(16)17)18(23)24-3/h4-10,16H,11H2,1-3H3,(H,21,26)
InChIKeyINXHWHZLUBGGRS-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.72
Rot. Bonds2

About methyl 9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate

methyl 9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate (PubChem CID 46369517) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is methyl 9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate.

Molecular Properties

Compound Namemethyl 9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
PubChem CID46369517
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Namemethyl 9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C1CC(C)(O2)N(c2ccc(C)cc2)C(=S)N1
InChIInChI=1S/C20H20N2O3S/c1-12-4-7-14(8-5-12)22-19(26)21-16-11-20(22,2)25-17-9-6-13(10-15(16)17)18(23)24-3/h4-10,16H,11H2,1-3H3,(H,21,26)
InChIKeyINXHWHZLUBGGRS-UHFFFAOYSA-N
XLogP3.72
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
The IUPAC name of methyl 9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate (CID 46369517) is methyl 9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate.
What is the SMILES notation for methyl 9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
The canonical SMILES for methyl 9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate is COC(=O)c1ccc2c(c1)C1CC(C)(O2)N(c2ccc(C)cc2)C(=S)N1.
What is the InChIKey of methyl 9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
The InChIKey is INXHWHZLUBGGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-12-4-7-14(8-5-12)22-19(26)21-16-11-20(22,2)25-17-9-6-13(10-15(16)17)18(23)24-3/h4-10,16H,11H2,1-3H3,(H,21,26).
What are the key properties of methyl 9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
methyl 9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate has a molecular weight of 368.46 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate is sourced from PubChem (CID 46369517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).