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

C23H24N2O6S — CID 124773333

About methyl (1R,9S,13S)-10-(4-ethoxycarbonylphenyl)-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-ethoxycarbonylphenyl)-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 124773333) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is methyl (1R,9S,13S)-10-(4-ethoxycarbonylphenyl)-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-ethoxycarbonylphenyl)-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: 124773333
• Molecular Formula: C23H24N2O6S
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.14
• IUPAC Name: methyl (1R,9S,13S)-10-(4-ethoxycarbonylphenyl)-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: CCOC(=O)c1ccc(N2C(=S)N[C@H]3c4cccc(OC)c4O[C@@]2(C)[C@H]3C(=O)OC)cc1
• InChI: InChI=1S/C23H24N2O6S/c1-5-30-20(26)13-9-11-14(12-10-13)25-22(32)24-18-15-7-6-8-16(28-3)19(15)31-23(25,2)17(18)21(27)29-4/h6-12,17-18H,5H2,1-4H3,(H,24,32)/t17-,18+,23+/m1/s1
• InChIKey: CLAWBQRKGRWXPW-STSQHVNTSA-N
• XLogP: 3.21
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-ethoxycarbonylphenyl)-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-ethoxycarbonylphenyl)-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 124773333) is methyl (1R,9S,13S)-10-(4-ethoxycarbonylphenyl)-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-ethoxycarbonylphenyl)-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-ethoxycarbonylphenyl)-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 CCOC(=O)c1ccc(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-ethoxycarbonylphenyl)-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 CLAWBQRKGRWXPW-STSQHVNTSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-5-30-20(26)13-9-11-14(12-10-13)25-22(32)24-18-15-7-6-8-16(28-3)19(15)31-23(25,2)17(18)21(27)29-4/h6-12,17-18H,5H2,1-4H3,(H,24,32)/t17-,18+,23+/m1/s1.

What are the key properties of methyl (1R,9S,13S)-10-(4-ethoxycarbonylphenyl)-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-ethoxycarbonylphenyl)-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 456.52 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9S,13S)-10-(4-ethoxycarbonylphenyl)-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 124773333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).