S-ethyl 2-[5-(6-chloro-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanethioate

C24H20ClFN4OS2 — CID 58256628

IUPACS-ethyl 2-[5-(6-chloro-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanethioate
SMILESCCSC(=O)Cc1nc2c(s1)-c1c(c(-c3ccc(Cl)nc3)nn1-c1ccccc1F)CCC2
InChIInChI=1S/C24H20ClFN4OS2/c1-2-32-21(31)12-20-28-17-8-5-6-15-22(14-10-11-19(25)27-13-14)29-30(23(15)24(17)33-20)18-9-4-3-7-16(18)26/h3-4,7,9-11,13H,2,5-6,8,12H2,1H3
InChIKeyBIWOIXMMSMWMFK-UHFFFAOYSA-N
MW499.04 g/mol
LogP6.16
Rot. Bonds5

About S-ethyl 2-[5-(6-chloro-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanethioate

S-ethyl 2-[5-(6-chloro-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanethioate (PubChem CID 58256628) has the molecular formula C24H20ClFN4OS2 and a molecular weight of 499.04 g/mol. Its IUPAC name is S-ethyl 2-[5-(6-chloro-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanethioate.

Molecular Properties

Compound NameS-ethyl 2-[5-(6-chloro-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanethioate
PubChem CID58256628
Molecular FormulaC24H20ClFN4OS2
Molecular Weight499.04 g/mol
Exact Mass498.08
IUPAC NameS-ethyl 2-[5-(6-chloro-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanethioate
SMILESCCSC(=O)Cc1nc2c(s1)-c1c(c(-c3ccc(Cl)nc3)nn1-c1ccccc1F)CCC2
InChIInChI=1S/C24H20ClFN4OS2/c1-2-32-21(31)12-20-28-17-8-5-6-15-22(14-10-11-19(25)27-13-14)29-30(23(15)24(17)33-20)18-9-4-3-7-16(18)26/h3-4,7,9-11,13H,2,5-6,8,12H2,1H3
InChIKeyBIWOIXMMSMWMFK-UHFFFAOYSA-N
XLogP6.16
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.04
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-ethyl 2-[5-(6-chloro-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-[5-(6-chloro-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanethioate?
The IUPAC name of S-ethyl 2-[5-(6-chloro-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanethioate (CID 58256628) is S-ethyl 2-[5-(6-chloro-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanethioate.
What is the SMILES notation for S-ethyl 2-[5-(6-chloro-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanethioate?
The canonical SMILES for S-ethyl 2-[5-(6-chloro-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanethioate is CCSC(=O)Cc1nc2c(s1)-c1c(c(-c3ccc(Cl)nc3)nn1-c1ccccc1F)CCC2.
What is the InChIKey of S-ethyl 2-[5-(6-chloro-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanethioate?
The InChIKey is BIWOIXMMSMWMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4OS2/c1-2-32-21(31)12-20-28-17-8-5-6-15-22(14-10-11-19(25)27-13-14)29-30(23(15)24(17)33-20)18-9-4-3-7-16(18)26/h3-4,7,9-11,13H,2,5-6,8,12H2,1H3.
What are the key properties of S-ethyl 2-[5-(6-chloro-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanethioate?
S-ethyl 2-[5-(6-chloro-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanethioate has a molecular weight of 499.04 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-[5-(6-chloro-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]ethanethioate is sourced from PubChem (CID 58256628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).