methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoate

C21H17FN2O3S — CID 46897356

IUPACmethyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1
InChIInChI=1S/C21H17FN2O3S/c1-27-21(26)18-5-3-2-4-15(18)13-28-19-11-6-14(12-23-19)20(25)24-17-9-7-16(22)8-10-17/h2-12H,13H2,1H3,(H,24,25)
InChIKeyFQSWWDFZQPGVKT-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.55
Rot. Bonds6

About methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoate

methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoate (PubChem CID 46897356) has the molecular formula C21H17FN2O3S and a molecular weight of 396.44 g/mol. Its IUPAC name is methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoate
PubChem CID46897356
Molecular FormulaC21H17FN2O3S
Molecular Weight396.44 g/mol
Exact Mass396.09
IUPAC Namemethyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1
InChIInChI=1S/C21H17FN2O3S/c1-27-21(26)18-5-3-2-4-15(18)13-28-19-11-6-14(12-23-19)20(25)24-17-9-7-16(22)8-10-17/h2-12H,13H2,1H3,(H,24,25)
InChIKeyFQSWWDFZQPGVKT-UHFFFAOYSA-N
XLogP4.55
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoate (CID 46897356) is methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoate is COC(=O)c1ccccc1CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1.
What is the InChIKey of methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoate?
The InChIKey is FQSWWDFZQPGVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3S/c1-27-21(26)18-5-3-2-4-15(18)13-28-19-11-6-14(12-23-19)20(25)24-17-9-7-16(22)8-10-17/h2-12H,13H2,1H3,(H,24,25).
What are the key properties of methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoate?
methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoate has a molecular weight of 396.44 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoate is sourced from PubChem (CID 46897356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).