methyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-fluorobenzoate

C14H13FN2O2S — CID 106698624

IUPACmethyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CSc2ccncc2N)cc1F
InChIInChI=1S/C14H13FN2O2S/c1-19-14(18)10-3-2-9(6-11(10)15)8-20-13-4-5-17-7-12(13)16/h2-7H,8,16H2,1H3
InChIKeyWLHHAMMTJVCIRW-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.88
Rot. Bonds4

About methyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-fluorobenzoate

methyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-fluorobenzoate (PubChem CID 106698624) has the molecular formula C14H13FN2O2S and a molecular weight of 292.34 g/mol. Its IUPAC name is methyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-fluorobenzoate
PubChem CID106698624
Molecular FormulaC14H13FN2O2S
Molecular Weight292.34 g/mol
Exact Mass292.07
IUPAC Namemethyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CSc2ccncc2N)cc1F
InChIInChI=1S/C14H13FN2O2S/c1-19-14(18)10-3-2-9(6-11(10)15)8-20-13-4-5-17-7-12(13)16/h2-7H,8,16H2,1H3
InChIKeyWLHHAMMTJVCIRW-UHFFFAOYSA-N
XLogP2.88
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698716
methyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698636
methyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698550
methyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698679
methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate
CID 106698616
methyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate
CID 103749703
4-[(3-fluorophenyl)methylsulfanyl]pyridin-3-amine
CID 43300012
methyl 2-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 103749395
methyl 2-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 113254544
methyl 2-fluoro-4-[(pyridin-3-ylamino)methyl]benzoate
CID 126507621
methyl 2-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzoate
CID 103749686
methyl 2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 113429891

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-fluorobenzoate (CID 106698624) is methyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-fluorobenzoate is COC(=O)c1ccc(CSc2ccncc2N)cc1F.
What is the InChIKey of methyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-fluorobenzoate?
The InChIKey is WLHHAMMTJVCIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S/c1-19-14(18)10-3-2-9(6-11(10)15)8-20-13-4-5-17-7-12(13)16/h2-7H,8,16H2,1H3.
What are the key properties of methyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-fluorobenzoate?
methyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-fluorobenzoate has a molecular weight of 292.34 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-2-fluorobenzoate is sourced from PubChem (CID 106698624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).