4-fluoro-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]benzoic acid

C14H12FNO4S — CID 43358560

IUPAC4-fluoro-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]benzoic acid
SMILESCSCc1ccc(C(=O)Nc2cc(F)ccc2C(=O)O)o1
InChIInChI=1S/C14H12FNO4S/c1-21-7-9-3-5-12(20-9)13(17)16-11-6-8(15)2-4-10(11)14(18)19/h2-6H,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyWTERFPUKDZZDTI-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.23
Rot. Bonds5

About 4-fluoro-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]benzoic acid

4-fluoro-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]benzoic acid (PubChem CID 43358560) has the molecular formula C14H12FNO4S and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-fluoro-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]benzoic acid
PubChem CID43358560
Molecular FormulaC14H12FNO4S
Molecular Weight309.32 g/mol
Exact Mass309.05
IUPAC Name4-fluoro-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]benzoic acid
SMILESCSCc1ccc(C(=O)Nc2cc(F)ccc2C(=O)O)o1
InChIInChI=1S/C14H12FNO4S/c1-21-7-9-3-5-12(20-9)13(17)16-11-6-8(15)2-4-10(11)14(18)19/h2-6H,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyWTERFPUKDZZDTI-UHFFFAOYSA-N
XLogP3.23
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-ethylfuran-2-carbonyl)amino]-5-fluorobenzoic acid
CID 43172269
4-fluoro-2-(1,2-oxazole-5-carbonylamino)benzoic acid
CID 28779104
N-methyl-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 60637044
2-methyl-5-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]furan-3-carboxylic acid
CID 61024579
5-fluoro-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 28779501
4-fluoro-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 16789233
4-fluoro-2-[(5-fluoro-2-methylbenzoyl)amino]benzoic acid
CID 62033554
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzoic acid
CID 115432269
4-fluoro-2-[[2-(4-hydroxyphenyl)acetyl]amino]benzoic acid
CID 28934222
5-(benzenesulfonylmethyl)-N-(5-fluoro-2-methylphenyl)furan-2-carboxamide
CID 26696587
5-ethyl-N-(4-fluoro-2-methoxyphenyl)furan-2-carboxamide
CID 47170065
2-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoic acid
CID 78973510

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-fluoro-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]benzoic acid (CID 43358560) is 4-fluoro-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-fluoro-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]benzoic acid is CSCc1ccc(C(=O)Nc2cc(F)ccc2C(=O)O)o1.
What is the InChIKey of 4-fluoro-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]benzoic acid?
The InChIKey is WTERFPUKDZZDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO4S/c1-21-7-9-3-5-12(20-9)13(17)16-11-6-8(15)2-4-10(11)14(18)19/h2-6H,7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-fluoro-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]benzoic acid?
4-fluoro-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]benzoic acid has a molecular weight of 309.32 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 43358560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).