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

C15H13FN2O3S — CID 10267982

IUPACmethyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1
InChIInChI=1S/C15H13FN2O3S/c1-21-14(19)9-22-13-7-2-10(8-17-13)15(20)18-12-5-3-11(16)4-6-12/h2-8H,9H2,1H3,(H,18,20)
InChIKeySHLGVUBRPWNMLF-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.74
Rot. Bonds5

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

methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate (PubChem CID 10267982) has the molecular formula C15H13FN2O3S and a molecular weight of 320.35 g/mol. Its IUPAC name is methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate
PubChem CID10267982
Molecular FormulaC15H13FN2O3S
Molecular Weight320.35 g/mol
Exact Mass320.06
IUPAC Namemethyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1
InChIInChI=1S/C15H13FN2O3S/c1-21-14(19)9-22-13-7-2-10(8-17-13)15(20)18-12-5-3-11(16)4-6-12/h2-8H,9H2,1H3,(H,18,20)
InChIKeySHLGVUBRPWNMLF-UHFFFAOYSA-N
XLogP2.74
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.74
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]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate (CID 10267982) is methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate is COC(=O)CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1.
What is the InChIKey of methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate?
The InChIKey is SHLGVUBRPWNMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3S/c1-21-14(19)9-22-13-7-2-10(8-17-13)15(20)18-12-5-3-11(16)4-6-12/h2-8H,9H2,1H3,(H,18,20).
What are the key properties of methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate?
methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetate has a molecular weight of 320.35 g/mol, XLogP of 2.74, 5 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]sulfanyl]acetate is sourced from PubChem (CID 10267982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).