methyl 3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]propanoate

C16H15FN2O3S — CID 15981315

IUPACmethyl 3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1ccc(C(=O)Nc2ccc(F)cc2)cn1
InChIInChI=1S/C16H15FN2O3S/c1-22-15(20)8-9-23-14-7-2-11(10-18-14)16(21)19-13-5-3-12(17)4-6-13/h2-7,10H,8-9H2,1H3,(H,19,21)
InChIKeyAHAOUMFJVVZFDM-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.13
Rot. Bonds6

About methyl 3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]propanoate

methyl 3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]propanoate (PubChem CID 15981315) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is methyl 3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]propanoate
PubChem CID15981315
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Namemethyl 3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1ccc(C(=O)Nc2ccc(F)cc2)cn1
InChIInChI=1S/C16H15FN2O3S/c1-22-15(20)8-9-23-14-7-2-11(10-18-14)16(21)19-13-5-3-12(17)4-6-13/h2-7,10H,8-9H2,1H3,(H,19,21)
InChIKeyAHAOUMFJVVZFDM-UHFFFAOYSA-N
XLogP3.13
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]propanoate?
The IUPAC name of methyl 3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]propanoate (CID 15981315) is methyl 3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]propanoate?
The canonical SMILES for methyl 3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]propanoate is COC(=O)CCSc1ccc(C(=O)Nc2ccc(F)cc2)cn1.
What is the InChIKey of methyl 3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]propanoate?
The InChIKey is AHAOUMFJVVZFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c1-22-15(20)8-9-23-14-7-2-11(10-18-14)16(21)19-13-5-3-12(17)4-6-13/h2-7,10H,8-9H2,1H3,(H,19,21).
What are the key properties of methyl 3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]propanoate?
methyl 3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]propanoate has a molecular weight of 334.37 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]propanoate is sourced from PubChem (CID 15981315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).