S-[4-(4-fluorophenyl)-11-propan-2-yl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] propanethioate

C22H20FN3OS — CID 14997537

IUPACS-[4-(4-fluorophenyl)-11-propan-2-yl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] propanethioate
SMILESCCC(=O)Sc1c(-c2ccc(F)cc2)nc2nc3ccc(C(C)C)ccc3n12
InChIInChI=1S/C22H20FN3OS/c1-4-19(27)28-21-20(15-5-9-16(23)10-6-15)25-22-24-17-11-7-14(13(2)3)8-12-18(17)26(21)22/h5-13H,4H2,1-3H3
InChIKeyBKCJXEDRQSSPFE-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.84
Rot. Bonds4

About S-[4-(4-fluorophenyl)-11-propan-2-yl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] propanethioate

S-[4-(4-fluorophenyl)-11-propan-2-yl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] propanethioate (PubChem CID 14997537) has the molecular formula C22H20FN3OS and a molecular weight of 393.49 g/mol. Its IUPAC name is S-[4-(4-fluorophenyl)-11-propan-2-yl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] propanethioate.

Molecular Properties

Compound NameS-[4-(4-fluorophenyl)-11-propan-2-yl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] propanethioate
PubChem CID14997537
Molecular FormulaC22H20FN3OS
Molecular Weight393.49 g/mol
Exact Mass393.13
IUPAC NameS-[4-(4-fluorophenyl)-11-propan-2-yl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] propanethioate
SMILESCCC(=O)Sc1c(-c2ccc(F)cc2)nc2nc3ccc(C(C)C)ccc3n12
InChIInChI=1S/C22H20FN3OS/c1-4-19(27)28-21-20(15-5-9-16(23)10-6-15)25-22-24-17-11-7-14(13(2)3)8-12-18(17)26(21)22/h5-13H,4H2,1-3H3
InChIKeyBKCJXEDRQSSPFE-UHFFFAOYSA-N
XLogP5.84
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[4-(4-fluorophenyl)-11-propan-2-yl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] propanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[4-(4-fluorophenyl)-11-propan-2-yl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] propanethioate?
The IUPAC name of S-[4-(4-fluorophenyl)-11-propan-2-yl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] propanethioate (CID 14997537) is S-[4-(4-fluorophenyl)-11-propan-2-yl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] propanethioate.
What is the SMILES notation for S-[4-(4-fluorophenyl)-11-propan-2-yl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] propanethioate?
The canonical SMILES for S-[4-(4-fluorophenyl)-11-propan-2-yl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] propanethioate is CCC(=O)Sc1c(-c2ccc(F)cc2)nc2nc3ccc(C(C)C)ccc3n12.
What is the InChIKey of S-[4-(4-fluorophenyl)-11-propan-2-yl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] propanethioate?
The InChIKey is BKCJXEDRQSSPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3OS/c1-4-19(27)28-21-20(15-5-9-16(23)10-6-15)25-22-24-17-11-7-14(13(2)3)8-12-18(17)26(21)22/h5-13H,4H2,1-3H3.
What are the key properties of S-[4-(4-fluorophenyl)-11-propan-2-yl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] propanethioate?
S-[4-(4-fluorophenyl)-11-propan-2-yl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] propanethioate has a molecular weight of 393.49 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-fluorophenyl)-11-propan-2-yl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl] propanethioate is sourced from PubChem (CID 14997537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).