12-chloro-11-(chloromethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene

C19H18Cl2N2O2S — CID 54556424

About 12-chloro-11-(chloromethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene

12-chloro-11-(chloromethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene (PubChem CID 54556424) has the molecular formula C19H18Cl2N2O2S and a molecular weight of 409.34 g/mol. Its IUPAC name is 12-chloro-11-(chloromethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene.

Molecular Properties

• Compound Name: 12-chloro-11-(chloromethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene
• PubChem CID: 54556424
• Molecular Formula: C19H18Cl2N2O2S
• Molecular Weight: 409.34 g/mol
• Exact Mass: 408.05
• IUPAC Name: 12-chloro-11-(chloromethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene
• SMILES: COc1ccc(-c2c(Cl)c(CCl)nc3sc4c(c23)CCNC4)cc1OC
• InChI: InChI=1S/C19H18Cl2N2O2S/c1-24-13-4-3-10(7-14(13)25-2)16-17-11-5-6-22-9-15(11)26-19(17)23-12(8-20)18(16)21/h3-4,7,22H,5-6,8-9H2,1-2H3
• InChIKey: ZNMFWHFHABNASK-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 43.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.34
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-chloro-11-(chloromethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene?

The IUPAC name of 12-chloro-11-(chloromethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene (CID 54556424) is 12-chloro-11-(chloromethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene.

What is the SMILES notation for 12-chloro-11-(chloromethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene?

The canonical SMILES for 12-chloro-11-(chloromethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene is COc1ccc(-c2c(Cl)c(CCl)nc3sc4c(c23)CCNC4)cc1OC.

What is the InChIKey of 12-chloro-11-(chloromethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene?

The InChIKey is ZNMFWHFHABNASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O2S/c1-24-13-4-3-10(7-14(13)25-2)16-17-11-5-6-22-9-15(11)26-19(17)23-12(8-20)18(16)21/h3-4,7,22H,5-6,8-9H2,1-2H3.

What are the key properties of 12-chloro-11-(chloromethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene?

12-chloro-11-(chloromethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene has a molecular weight of 409.34 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-chloro-11-(chloromethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene is sourced from PubChem (CID 54556424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).