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

C21H22N2O5S — CID 46249784

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

methyl 6-methoxy-10-(3-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (PubChem CID 46249784) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is methyl 6-methoxy-10-(3-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.

Molecular Properties

• Compound Name: methyl 6-methoxy-10-(3-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
• PubChem CID: 46249784
• Molecular Formula: C21H22N2O5S
• Molecular Weight: 414.48 g/mol
• Exact Mass: 414.12
• IUPAC Name: methyl 6-methoxy-10-(3-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
• SMILES: COC(=O)C1C2NC(=S)N(c3cccc(OC)c3)C1(C)Oc1c(OC)cccc12
• InChI: InChI=1S/C21H22N2O5S/c1-21-16(19(24)27-4)17(14-9-6-10-15(26-3)18(14)28-21)22-20(29)23(21)12-7-5-8-13(11-12)25-2/h5-11,16-17H,1-4H3,(H,22,29)
• InChIKey: YODWVHJIDYVEDG-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.48
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-10-(3-methoxyphenyl)-9-methyl-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-methoxy-10-(3-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (CID 46249784) is methyl 6-methoxy-10-(3-methoxyphenyl)-9-methyl-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-methoxy-10-(3-methoxyphenyl)-9-methyl-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-methoxy-10-(3-methoxyphenyl)-9-methyl-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(c3cccc(OC)c3)C1(C)Oc1c(OC)cccc12.

What is the InChIKey of methyl 6-methoxy-10-(3-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?

The InChIKey is YODWVHJIDYVEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-21-16(19(24)27-4)17(14-9-6-10-15(26-3)18(14)28-21)22-20(29)23(21)12-7-5-8-13(11-12)25-2/h5-11,16-17H,1-4H3,(H,22,29).

What are the key properties of methyl 6-methoxy-10-(3-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?

methyl 6-methoxy-10-(3-methoxyphenyl)-9-methyl-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 414.48 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-methoxy-10-(3-methoxyphenyl)-9-methyl-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 46249784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).