12-chloro-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene

C15H17ClFN5S — CID 169255906

IUPAC12-chloro-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)CCC1CNCCN21
InChIInChI=1S/C15H17ClFN5S/c1-2-23-15-20-12-10-9(19-13(16)11(12)17)4-3-8-7-18-5-6-22(8)14(10)21-15/h8,18H,2-7H2,1H3
InChIKeySKPOTAGNCJXUHN-UHFFFAOYSA-N
MW353.85 g/mol
LogP2.65
Rot. Bonds2

About 12-chloro-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene

12-chloro-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene (PubChem CID 169255906) has the molecular formula C15H17ClFN5S and a molecular weight of 353.85 g/mol. Its IUPAC name is 12-chloro-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene.

Molecular Properties

Compound Name12-chloro-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
PubChem CID169255906
Molecular FormulaC15H17ClFN5S
Molecular Weight353.85 g/mol
Exact Mass353.09
IUPAC Name12-chloro-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)CCC1CNCCN21
InChIInChI=1S/C15H17ClFN5S/c1-2-23-15-20-12-10-9(19-13(16)11(12)17)4-3-8-7-18-5-6-22(8)14(10)21-15/h8,18H,2-7H2,1H3
InChIKeySKPOTAGNCJXUHN-UHFFFAOYSA-N
XLogP2.65
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 12-chloro-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene?
The IUPAC name of 12-chloro-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene (CID 169255906) is 12-chloro-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene.
What is the SMILES notation for 12-chloro-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene?
The canonical SMILES for 12-chloro-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene is CCSc1nc2c3c(nc(Cl)c(F)c3n1)CCC1CNCCN21.
What is the InChIKey of 12-chloro-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene?
The InChIKey is SKPOTAGNCJXUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN5S/c1-2-23-15-20-12-10-9(19-13(16)11(12)17)4-3-8-7-18-5-6-22(8)14(10)21-15/h8,18H,2-7H2,1H3.
What are the key properties of 12-chloro-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene?
12-chloro-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene has a molecular weight of 353.85 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene is sourced from PubChem (CID 169255906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).