2-(4-fluorophenyl)-1-[6-[2-oxo-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]sulfanyl-3-pyridinyl]ethanone

C22H16FN5O2S — CID 161000596

IUPAC2-(4-fluorophenyl)-1-[6-[2-oxo-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]sulfanyl-3-pyridinyl]ethanone
SMILESO=C(CSc1ccc(C(=O)Cc2ccc(F)cc2)cn1)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C22H16FN5O2S/c23-18-8-1-14(2-9-18)11-19(29)17-7-10-21(24-12-17)31-13-20(30)15-3-5-16(6-4-15)22-25-27-28-26-22/h1-10,12H,11,13H2,(H,25,26,27,28)
InChIKeyTVUYVSMIORQAFJ-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.80
Rot. Bonds8

About 2-(4-fluorophenyl)-1-[6-[2-oxo-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]sulfanyl-3-pyridinyl]ethanone

2-(4-fluorophenyl)-1-[6-[2-oxo-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]sulfanyl-3-pyridinyl]ethanone (PubChem CID 161000596) has the molecular formula C22H16FN5O2S and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[6-[2-oxo-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]sulfanyl-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[6-[2-oxo-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]sulfanyl-3-pyridinyl]ethanone
PubChem CID161000596
Molecular FormulaC22H16FN5O2S
Molecular Weight433.47 g/mol
Exact Mass433.10
IUPAC Name2-(4-fluorophenyl)-1-[6-[2-oxo-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]sulfanyl-3-pyridinyl]ethanone
SMILESO=C(CSc1ccc(C(=O)Cc2ccc(F)cc2)cn1)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C22H16FN5O2S/c23-18-8-1-14(2-9-18)11-19(29)17-7-10-21(24-12-17)31-13-20(30)15-3-5-16(6-4-15)22-25-27-28-26-22/h1-10,12H,11,13H2,(H,25,26,27,28)
InChIKeyTVUYVSMIORQAFJ-UHFFFAOYSA-N
XLogP3.80
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-fluorophenyl)-1-[6-[2-oxo-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]sulfanyl-3-pyridinyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[6-[2-oxo-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]sulfanyl-3-pyridinyl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[6-[2-oxo-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]sulfanyl-3-pyridinyl]ethanone (CID 161000596) is 2-(4-fluorophenyl)-1-[6-[2-oxo-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]sulfanyl-3-pyridinyl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[6-[2-oxo-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]sulfanyl-3-pyridinyl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[6-[2-oxo-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]sulfanyl-3-pyridinyl]ethanone is O=C(CSc1ccc(C(=O)Cc2ccc(F)cc2)cn1)c1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[6-[2-oxo-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]sulfanyl-3-pyridinyl]ethanone?
The InChIKey is TVUYVSMIORQAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O2S/c23-18-8-1-14(2-9-18)11-19(29)17-7-10-21(24-12-17)31-13-20(30)15-3-5-16(6-4-15)22-25-27-28-26-22/h1-10,12H,11,13H2,(H,25,26,27,28).
What are the key properties of 2-(4-fluorophenyl)-1-[6-[2-oxo-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]sulfanyl-3-pyridinyl]ethanone?
2-(4-fluorophenyl)-1-[6-[2-oxo-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]sulfanyl-3-pyridinyl]ethanone has a molecular weight of 433.47 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[6-[2-oxo-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]sulfanyl-3-pyridinyl]ethanone is sourced from PubChem (CID 161000596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).