[(1R,9R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(3,4,5-trimethoxyphenyl)methanone

C28H27ClN2O6S — CID 98046377

About [(1R,9R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(3,4,5-trimethoxyphenyl)methanone

[(1R,9R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 98046377) has the molecular formula C28H27ClN2O6S and a molecular weight of 555.05 g/mol. Its IUPAC name is [(1R,9R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [(1R,9R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 98046377
• Molecular Formula: C28H27ClN2O6S
• Molecular Weight: 555.05 g/mol
• Exact Mass: 554.13
• IUPAC Name: [(1R,9R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: COc1cc(C(=O)N2C(=S)N(c3ccc(Cl)cc3)[C@@]3(C)C[C@@H]2c2cccc(OC)c2O3)cc(OC)c1OC
• InChI: InChI=1S/C28H27ClN2O6S/c1-28-15-20(19-7-6-8-21(33-2)24(19)37-28)30(27(38)31(28)18-11-9-17(29)10-12-18)26(32)16-13-22(34-3)25(36-5)23(14-16)35-4/h6-14,20H,15H2,1-5H3/t20-,28-/m1/s1
• InChIKey: IYCOGXIWIGLOFZ-PIIWDFAUSA-N
• XLogP: 5.86
• TPSA: 69.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.05
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
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 [(1R,9R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(3,4,5-trimethoxyphenyl)methanone?

The IUPAC name of [(1R,9R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 98046377) is [(1R,9R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(3,4,5-trimethoxyphenyl)methanone.

What is the SMILES notation for [(1R,9R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(3,4,5-trimethoxyphenyl)methanone?

The canonical SMILES for [(1R,9R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2C(=S)N(c3ccc(Cl)cc3)[C@@]3(C)C[C@@H]2c2cccc(OC)c2O3)cc(OC)c1OC.

What is the InChIKey of [(1R,9R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(3,4,5-trimethoxyphenyl)methanone?

The InChIKey is IYCOGXIWIGLOFZ-PIIWDFAUSA-N. The full InChI is InChI=1S/C28H27ClN2O6S/c1-28-15-20(19-7-6-8-21(33-2)24(19)37-28)30(27(38)31(28)18-11-9-17(29)10-12-18)26(32)16-13-22(34-3)25(36-5)23(14-16)35-4/h6-14,20H,15H2,1-5H3/t20-,28-/m1/s1.

What are the key properties of [(1R,9R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(3,4,5-trimethoxyphenyl)methanone?

[(1R,9R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 555.05 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R)-10-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 98046377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).