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

C20H23N3S3 — CID 3842525

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

7-(2-methylpropyl)-14-methylsulfanyl-12-prop-2-enylsulfanyl-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 3842525) has the molecular formula C20H23N3S3 and a molecular weight of 401.63 g/mol. Its IUPAC name is 7-(2-methylpropyl)-14-methylsulfanyl-12-prop-2-enylsulfanyl-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: 7-(2-methylpropyl)-14-methylsulfanyl-12-prop-2-enylsulfanyl-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: 3842525
• Molecular Formula: C20H23N3S3
• Molecular Weight: 401.63 g/mol
• Exact Mass: 401.11
• IUPAC Name: 7-(2-methylpropyl)-14-methylsulfanyl-12-prop-2-enylsulfanyl-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: C=CCSc1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CCC3
• InChI: InChI=1S/C20H23N3S3/c1-5-9-25-19-17-16(22-20(23-19)24-4)15-13-8-6-7-12(13)14(10-11(2)3)21-18(15)26-17/h5,11H,1,6-10H2,2-4H3
• InChIKey: OSOCGYDMYHSJPH-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 38.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.63
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylpropyl)-14-methylsulfanyl-12-prop-2-enylsulfanyl-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 7-(2-methylpropyl)-14-methylsulfanyl-12-prop-2-enylsulfanyl-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 3842525) is 7-(2-methylpropyl)-14-methylsulfanyl-12-prop-2-enylsulfanyl-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 7-(2-methylpropyl)-14-methylsulfanyl-12-prop-2-enylsulfanyl-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 7-(2-methylpropyl)-14-methylsulfanyl-12-prop-2-enylsulfanyl-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 C=CCSc1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CCC3.

What is the InChIKey of 7-(2-methylpropyl)-14-methylsulfanyl-12-prop-2-enylsulfanyl-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 OSOCGYDMYHSJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3S3/c1-5-9-25-19-17-16(22-20(23-19)24-4)15-13-8-6-7-12(13)14(10-11(2)3)21-18(15)26-17/h5,11H,1,6-10H2,2-4H3.

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

7-(2-methylpropyl)-14-methylsulfanyl-12-prop-2-enylsulfanyl-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 401.63 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-methylpropyl)-14-methylsulfanyl-12-prop-2-enylsulfanyl-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 3842525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).