12-[(2-chlorophenyl)methylsulfanyl]-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene

C22H20ClN3S2 — CID 5101520

About 12-[(2-chlorophenyl)methylsulfanyl]-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene

12-[(2-chlorophenyl)methylsulfanyl]-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene (PubChem CID 5101520) has the molecular formula C22H20ClN3S2 and a molecular weight of 426.01 g/mol. Its IUPAC name is 12-[(2-chlorophenyl)methylsulfanyl]-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene.

Molecular Properties

• Compound Name: 12-[(2-chlorophenyl)methylsulfanyl]-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene
• PubChem CID: 5101520
• Molecular Formula: C22H20ClN3S2
• Molecular Weight: 426.01 g/mol
• Exact Mass: 425.08
• IUPAC Name: 12-[(2-chlorophenyl)methylsulfanyl]-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene
• SMILES: CC(C)c1nc2sc3c(SCc4ccccc4Cl)ncnc3c2c2c1CCC2
• InChI: InChI=1S/C22H20ClN3S2/c1-12(2)18-15-8-5-7-14(15)17-19-20(28-21(17)26-18)22(25-11-24-19)27-10-13-6-3-4-9-16(13)23/h3-4,6,9,11-12H,5,7-8,10H2,1-2H3
• InChIKey: XMLANGXFVGEKPZ-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 38.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.01
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[(2-chlorophenyl)methylsulfanyl]-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene?

The IUPAC name of 12-[(2-chlorophenyl)methylsulfanyl]-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene (CID 5101520) is 12-[(2-chlorophenyl)methylsulfanyl]-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene.

What is the SMILES notation for 12-[(2-chlorophenyl)methylsulfanyl]-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene?

The canonical SMILES for 12-[(2-chlorophenyl)methylsulfanyl]-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene is CC(C)c1nc2sc3c(SCc4ccccc4Cl)ncnc3c2c2c1CCC2.

What is the InChIKey of 12-[(2-chlorophenyl)methylsulfanyl]-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene?

The InChIKey is XMLANGXFVGEKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3S2/c1-12(2)18-15-8-5-7-14(15)17-19-20(28-21(17)26-18)22(25-11-24-19)27-10-13-6-3-4-9-16(13)23/h3-4,6,9,11-12H,5,7-8,10H2,1-2H3.

What are the key properties of 12-[(2-chlorophenyl)methylsulfanyl]-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene?

12-[(2-chlorophenyl)methylsulfanyl]-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene has a molecular weight of 426.01 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(2-chlorophenyl)methylsulfanyl]-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene is sourced from PubChem (CID 5101520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).