12-chloro-16-ethylsulfanyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene

C15H15ClF3N5S — CID 169255139

IUPAC12-chloro-16-ethylsulfanyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)C(F)(F)CC1CNCCN21
InChIInChI=1S/C15H15ClF3N5S/c1-2-25-14-21-10-8-11(22-12(16)9(10)17)15(18,19)5-7-6-20-3-4-24(7)13(8)23-14/h7,20H,2-6H2,1H3
InChIKeyCNUVVVMUWWCYRE-UHFFFAOYSA-N
MW389.83 g/mol
LogP3.20
Rot. Bonds2

About 12-chloro-16-ethylsulfanyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene

12-chloro-16-ethylsulfanyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene (PubChem CID 169255139) has the molecular formula C15H15ClF3N5S and a molecular weight of 389.83 g/mol. Its IUPAC name is 12-chloro-16-ethylsulfanyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene.

Molecular Properties

Compound Name12-chloro-16-ethylsulfanyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
PubChem CID169255139
Molecular FormulaC15H15ClF3N5S
Molecular Weight389.83 g/mol
Exact Mass389.07
IUPAC Name12-chloro-16-ethylsulfanyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)C(F)(F)CC1CNCCN21
InChIInChI=1S/C15H15ClF3N5S/c1-2-25-14-21-10-8-11(22-12(16)9(10)17)15(18,19)5-7-6-20-3-4-24(7)13(8)23-14/h7,20H,2-6H2,1H3
InChIKeyCNUVVVMUWWCYRE-UHFFFAOYSA-N
XLogP3.20
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.83
LogP ≤ 53.20
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-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-16-ethylsulfanyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?
The IUPAC name of 12-chloro-16-ethylsulfanyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene (CID 169255139) is 12-chloro-16-ethylsulfanyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene.
What is the SMILES notation for 12-chloro-16-ethylsulfanyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?
The canonical SMILES for 12-chloro-16-ethylsulfanyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene is CCSc1nc2c3c(nc(Cl)c(F)c3n1)C(F)(F)CC1CNCCN21.
What is the InChIKey of 12-chloro-16-ethylsulfanyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?
The InChIKey is CNUVVVMUWWCYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N5S/c1-2-25-14-21-10-8-11(22-12(16)9(10)17)15(18,19)5-7-6-20-3-4-24(7)13(8)23-14/h7,20H,2-6H2,1H3.
What are the key properties of 12-chloro-16-ethylsulfanyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?
12-chloro-16-ethylsulfanyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene has a molecular weight of 389.83 g/mol, XLogP of 3.20, 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-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene is sourced from PubChem (CID 169255139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).