(2-methoxyphenyl)-[(1R,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone

C25H22N2O3S — CID 98046514

About (2-methoxyphenyl)-[(1R,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone

(2-methoxyphenyl)-[(1R,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone (PubChem CID 98046514) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is (2-methoxyphenyl)-[(1R,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone.

Molecular Properties

• Compound Name: (2-methoxyphenyl)-[(1R,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone
• PubChem CID: 98046514
• Molecular Formula: C25H22N2O3S
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.14
• IUPAC Name: (2-methoxyphenyl)-[(1R,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone
• SMILES: COc1ccccc1C(=O)N1C(=S)N(c2ccccc2)[C@]2(C)C[C@@H]1c1ccccc1O2
• InChI: InChI=1S/C25H22N2O3S/c1-25-16-20(18-12-6-9-15-22(18)30-25)26(23(28)19-13-7-8-14-21(19)29-2)24(31)27(25)17-10-4-3-5-11-17/h3-15,20H,16H2,1-2H3/t20-,25+/m1/s1
• InChIKey: IXCRVMZFUPVDRA-NLFFAJNJSA-N
• XLogP: 5.18
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)-[(1R,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone?

The IUPAC name of (2-methoxyphenyl)-[(1R,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone (CID 98046514) is (2-methoxyphenyl)-[(1R,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone.

What is the SMILES notation for (2-methoxyphenyl)-[(1R,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone?

The canonical SMILES for (2-methoxyphenyl)-[(1R,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone is COc1ccccc1C(=O)N1C(=S)N(c2ccccc2)[C@]2(C)C[C@@H]1c1ccccc1O2.

What is the InChIKey of (2-methoxyphenyl)-[(1R,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone?

The InChIKey is IXCRVMZFUPVDRA-NLFFAJNJSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-25-16-20(18-12-6-9-15-22(18)30-25)26(23(28)19-13-7-8-14-21(19)29-2)24(31)27(25)17-10-4-3-5-11-17/h3-15,20H,16H2,1-2H3/t20-,25+/m1/s1.

What are the key properties of (2-methoxyphenyl)-[(1R,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone?

(2-methoxyphenyl)-[(1R,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone has a molecular weight of 430.53 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxyphenyl)-[(1R,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone is sourced from PubChem (CID 98046514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).