2-[3-[(2-fluorophenyl)methylamino]pyrazin-2-yl]sulfanylacetic acid

C13H12FN3O2S — CID 95916166

IUPAC2-[3-[(2-fluorophenyl)methylamino]pyrazin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccnc1NCc1ccccc1F
InChIInChI=1S/C13H12FN3O2S/c14-10-4-2-1-3-9(10)7-17-12-13(16-6-5-15-12)20-8-11(18)19/h1-6H,7-8H2,(H,15,17)(H,18,19)
InChIKeyIYIVTPGDFLOYSZ-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.40
Rot. Bonds6

About 2-[3-[(2-fluorophenyl)methylamino]pyrazin-2-yl]sulfanylacetic acid

2-[3-[(2-fluorophenyl)methylamino]pyrazin-2-yl]sulfanylacetic acid (PubChem CID 95916166) has the molecular formula C13H12FN3O2S and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[3-[(2-fluorophenyl)methylamino]pyrazin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-[(2-fluorophenyl)methylamino]pyrazin-2-yl]sulfanylacetic acid
PubChem CID95916166
Molecular FormulaC13H12FN3O2S
Molecular Weight293.32 g/mol
Exact Mass293.06
IUPAC Name2-[3-[(2-fluorophenyl)methylamino]pyrazin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccnc1NCc1ccccc1F
InChIInChI=1S/C13H12FN3O2S/c14-10-4-2-1-3-9(10)7-17-12-13(16-6-5-15-12)20-8-11(18)19/h1-6H,7-8H2,(H,15,17)(H,18,19)
InChIKeyIYIVTPGDFLOYSZ-UHFFFAOYSA-N
XLogP2.40
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(2-fluorophenyl)methylamino]pyrazin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 95919102
3-chloro-2-[(2-fluorophenyl)methylamino]pyridine-4-carboxylic acid
CID 107061814
2-(2-fluorophenyl)sulfanylacetic acid
CID 2740386
2-[(2-fluorophenyl)methylamino]acetic acid
CID 5005584
2-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 62956165
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28830599
N-[(2-fluorophenyl)methyl]-3-methylimidazo[4,5-c]pyridin-4-amine
CID 13264455
N-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfanylpyridine-3-carboxamide
CID 46489598
1-(2-fluorophenyl)-3-(7H-purin-6-ylsulfanyl)propan-2-one
CID 62254158
2-[1-[(2-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336596
1-cyclopropyl-N-[(2-fluorophenyl)methyl]imidazol-2-amine
CID 106559126
1-(2-fluorophenyl)-N-(pyridin-2-ylmethyl)methanamine;oxalic acid
CID 17052907

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-fluorophenyl)methylamino]pyrazin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-[(2-fluorophenyl)methylamino]pyrazin-2-yl]sulfanylacetic acid (CID 95916166) is 2-[3-[(2-fluorophenyl)methylamino]pyrazin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-[(2-fluorophenyl)methylamino]pyrazin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-[(2-fluorophenyl)methylamino]pyrazin-2-yl]sulfanylacetic acid is O=C(O)CSc1nccnc1NCc1ccccc1F.
What is the InChIKey of 2-[3-[(2-fluorophenyl)methylamino]pyrazin-2-yl]sulfanylacetic acid?
The InChIKey is IYIVTPGDFLOYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2S/c14-10-4-2-1-3-9(10)7-17-12-13(16-6-5-15-12)20-8-11(18)19/h1-6H,7-8H2,(H,15,17)(H,18,19).
What are the key properties of 2-[3-[(2-fluorophenyl)methylamino]pyrazin-2-yl]sulfanylacetic acid?
2-[3-[(2-fluorophenyl)methylamino]pyrazin-2-yl]sulfanylacetic acid has a molecular weight of 293.32 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-fluorophenyl)methylamino]pyrazin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 95916166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).