methyl 2-fluoro-5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate

C15H13FN2O3S — CID 3691695

IUPACmethyl 2-fluoro-5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CSc2ccccn2)ccc1F
InChIInChI=1S/C15H13FN2O3S/c1-21-15(20)11-8-10(5-6-12(11)16)18-13(19)9-22-14-4-2-3-7-17-14/h2-8H,9H2,1H3,(H,18,19)
InChIKeyPGIPTZQGWQSDGJ-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.74
Rot. Bonds5

About methyl 2-fluoro-5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate

methyl 2-fluoro-5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate (PubChem CID 3691695) has the molecular formula C15H13FN2O3S and a molecular weight of 320.34 g/mol. Its IUPAC name is methyl 2-fluoro-5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate
PubChem CID3691695
Molecular FormulaC15H13FN2O3S
Molecular Weight320.34 g/mol
Exact Mass320.06
IUPAC Namemethyl 2-fluoro-5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CSc2ccccn2)ccc1F
InChIInChI=1S/C15H13FN2O3S/c1-21-15(20)11-8-10(5-6-12(11)16)18-13(19)9-22-14-4-2-3-7-17-14/h2-8H,9H2,1H3,(H,18,19)
InChIKeyPGIPTZQGWQSDGJ-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 ≤ 500320.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-difluorophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 763188
N-(3,4-dichlorophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 670571
N-(3-acetamidophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 882650
methyl 2-fluoro-5-[[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetyl]amino]benzoate
CID 4202772
2-pyridin-2-ylsulfanyl-N-(2,3,4-trifluorophenyl)acetamide
CID 16530327
N-(3,5-dimethylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 670646
N-(4-tert-butylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 2747614
methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate
CID 43346810
N-[4-(dimethylamino)phenyl]-2-pyridin-2-ylsulfanylacetamide
CID 2964221
N-[4-(diethylamino)phenyl]-2-pyridin-2-ylsulfanylacetamide
CID 16530316
N-(5-chloro-2-pyridinyl)-2-pyridin-2-ylsulfanylacetamide
CID 3918454
5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid
CID 708008

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate?
The IUPAC name of methyl 2-fluoro-5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate (CID 3691695) is methyl 2-fluoro-5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate is COC(=O)c1cc(NC(=O)CSc2ccccn2)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate?
The InChIKey is PGIPTZQGWQSDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3S/c1-21-15(20)11-8-10(5-6-12(11)16)18-13(19)9-22-14-4-2-3-7-17-14/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of methyl 2-fluoro-5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate?
methyl 2-fluoro-5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate has a molecular weight of 320.34 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-fluoro-5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate is sourced from PubChem (CID 3691695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).