13-benzylsulfanyl-8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene

C24H25N3S2 — CID 3664227

IUPAC13-benzylsulfanyl-8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
SMILESCCCCc1nc2sc3c(SCc4ccccc4)ncnc3c2c2c1CCCC2
InChIInChI=1S/C24H25N3S2/c1-2-3-13-19-17-11-7-8-12-18(17)20-21-22(29-23(20)27-19)24(26-15-25-21)28-14-16-9-5-4-6-10-16/h4-6,9-10,15H,2-3,7-8,11-14H2,1H3
InChIKeyLWGYGIARSKZVGG-UHFFFAOYSA-N
MW419.62 g/mol
LogP6.75
Rot. Bonds6

About 13-benzylsulfanyl-8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene

13-benzylsulfanyl-8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene (PubChem CID 3664227) has the molecular formula C24H25N3S2 and a molecular weight of 419.62 g/mol. Its IUPAC name is 13-benzylsulfanyl-8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene.

Molecular Properties

Compound Name13-benzylsulfanyl-8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
PubChem CID3664227
Molecular FormulaC24H25N3S2
Molecular Weight419.62 g/mol
Exact Mass419.15
IUPAC Name13-benzylsulfanyl-8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
SMILESCCCCc1nc2sc3c(SCc4ccccc4)ncnc3c2c2c1CCCC2
InChIInChI=1S/C24H25N3S2/c1-2-3-13-19-17-11-7-8-12-18(17)20-21-22(29-23(20)27-19)24(26-15-25-21)28-14-16-9-5-4-6-10-16/h4-6,9-10,15H,2-3,7-8,11-14H2,1H3
InChIKeyLWGYGIARSKZVGG-UHFFFAOYSA-N
XLogP6.75
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.62
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-benzylsulfanyl-8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-benzylsulfanyl-8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
The IUPAC name of 13-benzylsulfanyl-8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene (CID 3664227) is 13-benzylsulfanyl-8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene.
What is the SMILES notation for 13-benzylsulfanyl-8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
The canonical SMILES for 13-benzylsulfanyl-8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene is CCCCc1nc2sc3c(SCc4ccccc4)ncnc3c2c2c1CCCC2.
What is the InChIKey of 13-benzylsulfanyl-8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
The InChIKey is LWGYGIARSKZVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3S2/c1-2-3-13-19-17-11-7-8-12-18(17)20-21-22(29-23(20)27-19)24(26-15-25-21)28-14-16-9-5-4-6-10-16/h4-6,9-10,15H,2-3,7-8,11-14H2,1H3.
What are the key properties of 13-benzylsulfanyl-8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
13-benzylsulfanyl-8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene has a molecular weight of 419.62 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-benzylsulfanyl-8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene is sourced from PubChem (CID 3664227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).