methyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]benzoate

C20H13FN2O2S — CID 1488783

IUPACmethyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]benzoate
SMILESCOC(=O)c1ccccc1Sc1nccc(-c2ccc(F)cc2)c1C#N
InChIInChI=1S/C20H13FN2O2S/c1-25-20(24)16-4-2-3-5-18(16)26-19-17(12-22)15(10-11-23-19)13-6-8-14(21)9-7-13/h2-11H,1H3
InChIKeyFXILJUYEVWIOFE-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.70
Rot. Bonds4

About methyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]benzoate

methyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]benzoate (PubChem CID 1488783) has the molecular formula C20H13FN2O2S and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]benzoate
PubChem CID1488783
Molecular FormulaC20H13FN2O2S
Molecular Weight364.40 g/mol
Exact Mass364.07
IUPAC Namemethyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]benzoate
SMILESCOC(=O)c1ccccc1Sc1nccc(-c2ccc(F)cc2)c1C#N
InChIInChI=1S/C20H13FN2O2S/c1-25-20(24)16-4-2-3-5-18(16)26-19-17(12-22)15(10-11-23-19)13-6-8-14(21)9-7-13/h2-11H,1H3
InChIKeyFXILJUYEVWIOFE-UHFFFAOYSA-N
XLogP4.70
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]benzoate?
The IUPAC name of methyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]benzoate (CID 1488783) is methyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]benzoate.
What is the SMILES notation for methyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]benzoate?
The canonical SMILES for methyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]benzoate is COC(=O)c1ccccc1Sc1nccc(-c2ccc(F)cc2)c1C#N.
What is the InChIKey of methyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]benzoate?
The InChIKey is FXILJUYEVWIOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN2O2S/c1-25-20(24)16-4-2-3-5-18(16)26-19-17(12-22)15(10-11-23-19)13-6-8-14(21)9-7-13/h2-11H,1H3.
What are the key properties of methyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]benzoate?
methyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]benzoate has a molecular weight of 364.40 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]benzoate is sourced from PubChem (CID 1488783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).