12-[(3-chlorophenyl)methyl]-8-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,12-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraene

C26H26ClN5O2S — CID 118692755

About 12-[(3-chlorophenyl)methyl]-8-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,12-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraene

12-[(3-chlorophenyl)methyl]-8-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,12-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraene (PubChem CID 118692755) has the molecular formula C26H26ClN5O2S and a molecular weight of 508.05 g/mol. Its IUPAC name is 12-[(3-chlorophenyl)methyl]-8-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,12-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraene.

Molecular Properties

• Compound Name: 12-[(3-chlorophenyl)methyl]-8-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,12-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraene
• PubChem CID: 118692755
• Molecular Formula: C26H26ClN5O2S
• Molecular Weight: 508.05 g/mol
• Exact Mass: 507.15
• IUPAC Name: 12-[(3-chlorophenyl)methyl]-8-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,12-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraene
• SMILES: COc1ccc(CN2Cn3ncnc3-c3c2sc2c3CCCN2Cc2cccc(Cl)c2)cc1OC
• InChI: InChI=1S/C26H26ClN5O2S/c1-33-21-9-8-18(12-22(21)34-2)14-31-16-32-24(28-15-29-32)23-20-7-4-10-30(25(20)35-26(23)31)13-17-5-3-6-19(27)11-17/h3,5-6,8-9,11-12,15H,4,7,10,13-14,16H2,1-2H3
• InChIKey: TWFHGFBNCVOPKZ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 55.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.05
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 12-[(3-chlorophenyl)methyl]-8-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,12-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraene?

The IUPAC name of 12-[(3-chlorophenyl)methyl]-8-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,12-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraene (CID 118692755) is 12-[(3-chlorophenyl)methyl]-8-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,12-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraene.

What is the SMILES notation for 12-[(3-chlorophenyl)methyl]-8-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,12-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraene?

The canonical SMILES for 12-[(3-chlorophenyl)methyl]-8-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,12-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraene is COc1ccc(CN2Cn3ncnc3-c3c2sc2c3CCCN2Cc2cccc(Cl)c2)cc1OC.

What is the InChIKey of 12-[(3-chlorophenyl)methyl]-8-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,12-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraene?

The InChIKey is TWFHGFBNCVOPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O2S/c1-33-21-9-8-18(12-22(21)34-2)14-31-16-32-24(28-15-29-32)23-20-7-4-10-30(25(20)35-26(23)31)13-17-5-3-6-19(27)11-17/h3,5-6,8-9,11-12,15H,4,7,10,13-14,16H2,1-2H3.

What are the key properties of 12-[(3-chlorophenyl)methyl]-8-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,12-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraene?

12-[(3-chlorophenyl)methyl]-8-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,12-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraene has a molecular weight of 508.05 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(3-chlorophenyl)methyl]-8-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,12-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraene is sourced from PubChem (CID 118692755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).