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

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

methyl 9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate (PubChem CID 46369524) has the molecular formula C20H17F3N2O3S and a molecular weight of 422.43 g/mol. Its IUPAC name is methyl 9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate.

Molecular Properties

Compound Name	methyl 9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
PubChem CID	46369524
Molecular Formula	C20H17F3N2O3S
Molecular Weight	422.43 g/mol
Exact Mass	422.09
IUPAC Name	methyl 9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
SMILES	COC(=O)c1ccc2c(c1)C1CC(C)(O2)N(c2cccc(C(F)(F)F)c2)C(=S)N1
InChI	InChI=1S/C20H17F3N2O3S/c1-19-10-15(14-8-11(17(26)27-2)6-7-16(14)28-19)24-18(29)25(19)13-5-3-4-12(9-13)20(21,22)23/h3-9,15H,10H2,1-2H3,(H,24,29)
InChIKey	WFRLYYIWDMKOFQ-UHFFFAOYSA-N
XLogP	4.43
TPSA	50.80 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	2
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.43
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-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-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate (CID 46369524) is methyl 9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-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-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-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-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-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(c2cccc(C(F)(F)F)c2)C(=S)N1.

What is the InChIKey of methyl 9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?

The InChIKey is WFRLYYIWDMKOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3S/c1-19-10-15(14-8-11(17(26)27-2)6-7-16(14)28-19)24-18(29)25(19)13-5-3-4-12(9-13)20(21,22)23/h3-9,15H,10H2,1-2H3,(H,24,29).

What are the key properties of methyl 9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?

methyl 9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate has a molecular weight of 422.43 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate is sourced from PubChem (CID 46369524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).