methyl (1R,9S,13S)-10-(4-ethylphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

C22H24N2O4S — CID 98752209

About methyl (1R,9S,13S)-10-(4-ethylphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

methyl (1R,9S,13S)-10-(4-ethylphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (PubChem CID 98752209) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is methyl (1R,9S,13S)-10-(4-ethylphenyl)-6-methoxy-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 (1R,9S,13S)-10-(4-ethylphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
• PubChem CID: 98752209
• Molecular Formula: C22H24N2O4S
• Molecular Weight: 412.51 g/mol
• Exact Mass: 412.15
• IUPAC Name: methyl (1R,9S,13S)-10-(4-ethylphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
• SMILES: CCc1ccc(N2C(=S)N[C@H]3c4cccc(OC)c4O[C@@]2(C)[C@H]3C(=O)OC)cc1
• InChI: InChI=1S/C22H24N2O4S/c1-5-13-9-11-14(12-10-13)24-21(29)23-18-15-7-6-8-16(26-3)19(15)28-22(24,2)17(18)20(25)27-4/h6-12,17-18H,5H2,1-4H3,(H,23,29)/t17-,18+,22+/m1/s1
• InChIKey: JLHBAKMHJKJQAJ-FGSXEWAUSA-N
• XLogP: 3.59
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.51
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,13S)-10-(4-ethylphenyl)-6-methoxy-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 (1R,9S,13S)-10-(4-ethylphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (CID 98752209) is methyl (1R,9S,13S)-10-(4-ethylphenyl)-6-methoxy-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 (1R,9S,13S)-10-(4-ethylphenyl)-6-methoxy-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 (1R,9S,13S)-10-(4-ethylphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is CCc1ccc(N2C(=S)N[C@H]3c4cccc(OC)c4O[C@@]2(C)[C@H]3C(=O)OC)cc1.

What is the InChIKey of methyl (1R,9S,13S)-10-(4-ethylphenyl)-6-methoxy-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 JLHBAKMHJKJQAJ-FGSXEWAUSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-5-13-9-11-14(12-10-13)24-21(29)23-18-15-7-6-8-16(26-3)19(15)28-22(24,2)17(18)20(25)27-4/h6-12,17-18H,5H2,1-4H3,(H,23,29)/t17-,18+,22+/m1/s1.

What are the key properties of methyl (1R,9S,13S)-10-(4-ethylphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?

methyl (1R,9S,13S)-10-(4-ethylphenyl)-6-methoxy-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 412.51 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9S,13S)-10-(4-ethylphenyl)-6-methoxy-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 98752209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).