3-[(R)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzoic acid

C12H10FNO3S — CID 171256128

IUPAC3-[(R)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzoic acid
SMILESN[C@@H](c1cccs1)c1cc(C(=O)O)cc(F)c1O
InChIInChI=1S/C12H10FNO3S/c13-8-5-6(12(16)17)4-7(11(8)15)10(14)9-2-1-3-18-9/h1-5,10,15H,14H2,(H,16,17)/t10-/m1/s1
InChIKeyHROJPICUFDRANQ-SNVBAGLBSA-N
MW267.28 g/mol
LogP2.34
Rot. Bonds3

About 3-[(R)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzoic acid

3-[(R)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzoic acid (PubChem CID 171256128) has the molecular formula C12H10FNO3S and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-[(R)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(R)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzoic acid
PubChem CID171256128
Molecular FormulaC12H10FNO3S
Molecular Weight267.28 g/mol
Exact Mass267.04
IUPAC Name3-[(R)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzoic acid
SMILESN[C@@H](c1cccs1)c1cc(C(=O)O)cc(F)c1O
InChIInChI=1S/C12H10FNO3S/c13-8-5-6(12(16)17)4-7(11(8)15)10(14)9-2-1-3-18-9/h1-5,10,15H,14H2,(H,16,17)/t10-/m1/s1
InChIKeyHROJPICUFDRANQ-SNVBAGLBSA-N
XLogP2.34
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride
CID 171258264
2-[(R)-amino(thiophen-2-yl)methyl]-4-chloro-6-fluorophenol
CID 131418873
2-[(R)-amino(thiophen-2-yl)methyl]-6-fluoro-4-methylphenol;hydrochloride
CID 171253754
2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-methylphenol;hydrochloride
CID 171257098
3-[(S)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzonitrile
CID 171257764
2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-nitrophenol;hydrochloride
CID 171258039
3-[(1R)-1-aminoethyl]-5-fluoro-4-hydroxybenzoic acid
CID 55274678
3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid
CID 66516774
3-[(1R)-1-amino-2-fluoroethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
CID 171256114
6-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-2,3-difluorophenol
CID 171257937
3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
CID 171256127
2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-nitrophenol
CID 171258822

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzoic acid?
The IUPAC name of 3-[(R)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzoic acid (CID 171256128) is 3-[(R)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[(R)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzoic acid?
The canonical SMILES for 3-[(R)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzoic acid is N[C@@H](c1cccs1)c1cc(C(=O)O)cc(F)c1O.
What is the InChIKey of 3-[(R)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzoic acid?
The InChIKey is HROJPICUFDRANQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H10FNO3S/c13-8-5-6(12(16)17)4-7(11(8)15)10(14)9-2-1-3-18-9/h1-5,10,15H,14H2,(H,16,17)/t10-/m1/s1.
What are the key properties of 3-[(R)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzoic acid?
3-[(R)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzoic acid has a molecular weight of 267.28 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzoic acid is sourced from PubChem (CID 171256128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).