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

C16H17N3S2 — CID 916400

IUPAC8-ethyl-13-methylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
SMILESCCc1nc2sc3c(SC)ncnc3c2c2c1CCCC2
InChIInChI=1S/C16H17N3S2/c1-3-11-9-6-4-5-7-10(9)12-13-14(21-15(12)19-11)16(20-2)18-8-17-13/h8H,3-7H2,1-2H3
InChIKeyONSXXFHGRBFENW-UHFFFAOYSA-N
MW315.47 g/mol
LogP4.40
Rot. Bonds2

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

8-ethyl-13-methylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene (PubChem CID 916400) has the molecular formula C16H17N3S2 and a molecular weight of 315.47 g/mol. Its IUPAC name is 8-ethyl-13-methylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene.

Molecular Properties

Compound Name8-ethyl-13-methylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
PubChem CID916400
Molecular FormulaC16H17N3S2
Molecular Weight315.47 g/mol
Exact Mass315.09
IUPAC Name8-ethyl-13-methylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
SMILESCCc1nc2sc3c(SC)ncnc3c2c2c1CCCC2
InChIInChI=1S/C16H17N3S2/c1-3-11-9-6-4-5-7-10(9)12-13-14(21-15(12)19-11)16(20-2)18-8-17-13/h8H,3-7H2,1-2H3
InChIKeyONSXXFHGRBFENW-UHFFFAOYSA-N
XLogP4.40
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-13-methylsulfanyl-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 8-ethyl-13-methylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene (CID 916400) is 8-ethyl-13-methylsulfanyl-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 8-ethyl-13-methylsulfanyl-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 8-ethyl-13-methylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene is CCc1nc2sc3c(SC)ncnc3c2c2c1CCCC2.
What is the InChIKey of 8-ethyl-13-methylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
The InChIKey is ONSXXFHGRBFENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S2/c1-3-11-9-6-4-5-7-10(9)12-13-14(21-15(12)19-11)16(20-2)18-8-17-13/h8H,3-7H2,1-2H3.
What are the key properties of 8-ethyl-13-methylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene?
8-ethyl-13-methylsulfanyl-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 315.47 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-13-methylsulfanyl-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 916400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).