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

C20H17N3S2 — CID 4001488

IUPAC13-methylsulfanyl-8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
SMILESCSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3
InChIInChI=1S/C20H17N3S2/c1-24-20-18-17(21-11-22-20)15-13-9-5-6-10-14(13)16(23-19(15)25-18)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3
InChIKeySYIBFBOCUCBMIQ-UHFFFAOYSA-N
MW363.51 g/mol
LogP5.51
Rot. Bonds2

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

13-methylsulfanyl-8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene (PubChem CID 4001488) has the molecular formula C20H17N3S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 13-methylsulfanyl-8-phenyl-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-methylsulfanyl-8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
PubChem CID4001488
Molecular FormulaC20H17N3S2
Molecular Weight363.51 g/mol
Exact Mass363.09
IUPAC Name13-methylsulfanyl-8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
SMILESCSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3
InChIInChI=1S/C20H17N3S2/c1-24-20-18-17(21-11-22-20)15-13-9-5-6-10-14(13)16(23-19(15)25-18)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3
InChIKeySYIBFBOCUCBMIQ-UHFFFAOYSA-N
XLogP5.51
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.51
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 13-methylsulfanyl-8-phenyl-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-methylsulfanyl-8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene (CID 4001488) is 13-methylsulfanyl-8-phenyl-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-methylsulfanyl-8-phenyl-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-methylsulfanyl-8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene is CSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3.
What is the InChIKey of 13-methylsulfanyl-8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
The InChIKey is SYIBFBOCUCBMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3S2/c1-24-20-18-17(21-11-22-20)15-13-9-5-6-10-14(13)16(23-19(15)25-18)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3.
What are the key properties of 13-methylsulfanyl-8-phenyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
13-methylsulfanyl-8-phenyl-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 363.51 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methylsulfanyl-8-phenyl-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 4001488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).