4-[2-amino-5-(1-oxothian-4-yl)-3-pyridinyl]-2-fluorobenzoic acid

C17H17FN2O3S — CID 118054612

IUPAC4-[2-amino-5-(1-oxothian-4-yl)-3-pyridinyl]-2-fluorobenzoic acid
SMILESNc1ncc(C2CCS(=O)CC2)cc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C17H17FN2O3S/c18-15-8-11(1-2-13(15)17(21)22)14-7-12(9-20-16(14)19)10-3-5-24(23)6-4-10/h1-2,7-10H,3-6H2,(H2,19,20)(H,21,22)
InChIKeyCLEXWPHZCDVCIB-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.79
Rot. Bonds3

About 4-[2-amino-5-(1-oxothian-4-yl)-3-pyridinyl]-2-fluorobenzoic acid

4-[2-amino-5-(1-oxothian-4-yl)-3-pyridinyl]-2-fluorobenzoic acid (PubChem CID 118054612) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-[2-amino-5-(1-oxothian-4-yl)-3-pyridinyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-amino-5-(1-oxothian-4-yl)-3-pyridinyl]-2-fluorobenzoic acid
PubChem CID118054612
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name4-[2-amino-5-(1-oxothian-4-yl)-3-pyridinyl]-2-fluorobenzoic acid
SMILESNc1ncc(C2CCS(=O)CC2)cc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C17H17FN2O3S/c18-15-8-11(1-2-13(15)17(21)22)14-7-12(9-20-16(14)19)10-3-5-24(23)6-4-10/h1-2,7-10H,3-6H2,(H2,19,20)(H,21,22)
InChIKeyCLEXWPHZCDVCIB-UHFFFAOYSA-N
XLogP2.79
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid
CID 125468804
4-(2-amino-5-piperidin-4-yl-3-pyridinyl)-N-benzyl-2-fluorobenzamide
CID 144840517
4-[2-amino-5-(1,1-dioxothian-4-yl)-3-pyridinyl]-N-benzyl-2-fluorobenzamide
CID 118045524
4-[2-amino-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-N-benzyl-2-fluorobenzamide
CID 134216187
1-[4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorophenyl]-3-pyrazin-2-ylpropan-1-one
CID 134216128
4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid
CID 118046789
N-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide
CID 144840311
methyl 3-[6-amino-5-[3-fluoro-4-[(2-hydroxy-1-phenylethyl)carbamoyl]phenyl]-3-pyridinyl]pyrrolidine-1-carboxylate
CID 123447317
4-[2-amino-5-[(4S)-2-hydroxy-1-methylpiperidin-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 134504053
N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide
CID 134220716
4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 123783299
4-[2-amino-5-(2-oxopiperidin-4-yl)-3-pyridinyl]-N-[(3-chlorophenyl)methyl]-2-fluorobenzamide;methanol
CID 144840400

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(1-oxothian-4-yl)-3-pyridinyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[2-amino-5-(1-oxothian-4-yl)-3-pyridinyl]-2-fluorobenzoic acid (CID 118054612) is 4-[2-amino-5-(1-oxothian-4-yl)-3-pyridinyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[2-amino-5-(1-oxothian-4-yl)-3-pyridinyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[2-amino-5-(1-oxothian-4-yl)-3-pyridinyl]-2-fluorobenzoic acid is Nc1ncc(C2CCS(=O)CC2)cc1-c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[2-amino-5-(1-oxothian-4-yl)-3-pyridinyl]-2-fluorobenzoic acid?
The InChIKey is CLEXWPHZCDVCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c18-15-8-11(1-2-13(15)17(21)22)14-7-12(9-20-16(14)19)10-3-5-24(23)6-4-10/h1-2,7-10H,3-6H2,(H2,19,20)(H,21,22).
What are the key properties of 4-[2-amino-5-(1-oxothian-4-yl)-3-pyridinyl]-2-fluorobenzoic acid?
4-[2-amino-5-(1-oxothian-4-yl)-3-pyridinyl]-2-fluorobenzoic acid has a molecular weight of 348.40 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(1-oxothian-4-yl)-3-pyridinyl]-2-fluorobenzoic acid is sourced from PubChem (CID 118054612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).