methyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate

C14H13FN2O3S — CID 169168138

IUPACmethyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(SC(C)=O)cn1Cc1ccnc(F)c1
InChIInChI=1S/C14H13FN2O3S/c1-9(18)21-11-6-12(14(19)20-2)17(8-11)7-10-3-4-16-13(15)5-10/h3-6,8H,7H2,1-2H3
InChIKeyNFWUVWUEVGZFHG-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.50
Rot. Bonds4

About methyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate

methyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate (PubChem CID 169168138) has the molecular formula C14H13FN2O3S and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate
PubChem CID169168138
Molecular FormulaC14H13FN2O3S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Namemethyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(SC(C)=O)cn1Cc1ccnc(F)c1
InChIInChI=1S/C14H13FN2O3S/c1-9(18)21-11-6-12(14(19)20-2)17(8-11)7-10-3-4-16-13(15)5-10/h3-6,8H,7H2,1-2H3
InChIKeyNFWUVWUEVGZFHG-UHFFFAOYSA-N
XLogP2.50
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate (CID 169168138) is methyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate is COC(=O)c1cc(SC(C)=O)cn1Cc1ccnc(F)c1.
What is the InChIKey of methyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate?
The InChIKey is NFWUVWUEVGZFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3S/c1-9(18)21-11-6-12(14(19)20-2)17(8-11)7-10-3-4-16-13(15)5-10/h3-6,8H,7H2,1-2H3.
What are the key properties of methyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate?
methyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetylsulfanyl-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 169168138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).