3,8-bis[(2-chlorophenyl)methylsulfanyl]-15,15-dimethyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene

C27H22Cl2N6OS3 — CID 4519882

About 3,8-bis[(2-chlorophenyl)methylsulfanyl]-15,15-dimethyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene

3,8-bis[(2-chlorophenyl)methylsulfanyl]-15,15-dimethyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene (PubChem CID 4519882) has the molecular formula C27H22Cl2N6OS3 and a molecular weight of 613.62 g/mol. Its IUPAC name is 3,8-bis[(2-chlorophenyl)methylsulfanyl]-15,15-dimethyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene.

Molecular Properties

• Compound Name: 3,8-bis[(2-chlorophenyl)methylsulfanyl]-15,15-dimethyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
• PubChem CID: 4519882
• Molecular Formula: C27H22Cl2N6OS3
• Molecular Weight: 613.62 g/mol
• Exact Mass: 612.04
• IUPAC Name: 3,8-bis[(2-chlorophenyl)methylsulfanyl]-15,15-dimethyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
• SMILES: CC1(C)Cc2c(sc3c2c2nnc(SCc4ccccc4Cl)n2c2nnc(SCc4ccccc4Cl)n32)CO1
• InChI: InChI=1S/C27H22Cl2N6OS3/c1-27(2)11-17-20(12-36-27)39-23-21(17)22-30-32-25(37-13-15-7-3-5-9-18(15)28)34(22)24-31-33-26(35(23)24)38-14-16-8-4-6-10-19(16)29/h3-10H,11-14H2,1-2H3
• InChIKey: HGUWIMBDWJUBDL-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 69.61 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.62
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3,8-bis[(2-chlorophenyl)methylsulfanyl]-15,15-dimethyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene?

The IUPAC name of 3,8-bis[(2-chlorophenyl)methylsulfanyl]-15,15-dimethyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene (CID 4519882) is 3,8-bis[(2-chlorophenyl)methylsulfanyl]-15,15-dimethyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene.

What is the SMILES notation for 3,8-bis[(2-chlorophenyl)methylsulfanyl]-15,15-dimethyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene?

The canonical SMILES for 3,8-bis[(2-chlorophenyl)methylsulfanyl]-15,15-dimethyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene is CC1(C)Cc2c(sc3c2c2nnc(SCc4ccccc4Cl)n2c2nnc(SCc4ccccc4Cl)n32)CO1.

What is the InChIKey of 3,8-bis[(2-chlorophenyl)methylsulfanyl]-15,15-dimethyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene?

The InChIKey is HGUWIMBDWJUBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N6OS3/c1-27(2)11-17-20(12-36-27)39-23-21(17)22-30-32-25(37-13-15-7-3-5-9-18(15)28)34(22)24-31-33-26(35(23)24)38-14-16-8-4-6-10-19(16)29/h3-10H,11-14H2,1-2H3.

What are the key properties of 3,8-bis[(2-chlorophenyl)methylsulfanyl]-15,15-dimethyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene?

3,8-bis[(2-chlorophenyl)methylsulfanyl]-15,15-dimethyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene has a molecular weight of 613.62 g/mol, XLogP of 7.73, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8-bis[(2-chlorophenyl)methylsulfanyl]-15,15-dimethyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene is sourced from PubChem (CID 4519882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).