2-amino-3-fluoro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid

C14H15FN2O2S — CID 83215271

IUPAC2-amino-3-fluoro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
SMILESCC(Cc1ccsc1)Nc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C14H15FN2O2S/c1-8(6-9-4-5-20-7-9)17-11-3-2-10(15)13(16)12(11)14(18)19/h2-5,7-8,17H,6,16H2,1H3,(H,18,19)
InChIKeyDMYDFLNSBBZKAU-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.21
Rot. Bonds5

About 2-amino-3-fluoro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid

2-amino-3-fluoro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid (PubChem CID 83215271) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
PubChem CID83215271
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name2-amino-3-fluoro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
SMILESCC(Cc1ccsc1)Nc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C14H15FN2O2S/c1-8(6-9-4-5-20-7-9)17-11-3-2-10(15)13(16)12(11)14(18)19/h2-5,7-8,17H,6,16H2,1H3,(H,18,19)
InChIKeyDMYDFLNSBBZKAU-UHFFFAOYSA-N
XLogP3.21
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-1-N-(1-thiophen-3-ylpropan-2-yl)benzene-1,2-diamine
CID 54953307
2-chloro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
CID 62711700
2-bromo-3-fluoro-4-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
CID 107540068
3,5-difluoro-1-N-(1-thiophen-3-ylpropan-2-yl)benzene-1,2-diamine
CID 113325205
5-methyl-2-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
CID 62516052
2-amino-3-fluoro-6-(2-methylpropylamino)benzoic acid
CID 83215482
4-fluoro-2-N-(1-thiophen-3-ylpropan-2-yl)benzene-1,2-diamine
CID 62376964
5,6-dimethyl-3-(1-thiophen-3-ylpropan-2-ylamino)pyridazine-4-carboxylic acid
CID 62711856
1-N-(1-thiophen-3-ylpropan-2-yl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 61474884
2-amino-3-fluoro-6-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid
CID 83214859
5-(1-thiophen-3-ylpropan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 64630914
2-fluoro-6-(1-phenylpropan-2-ylamino)benzoic acid
CID 79511012

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid (CID 83215271) is 2-amino-3-fluoro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid is CC(Cc1ccsc1)Nc1ccc(F)c(N)c1C(=O)O.
What is the InChIKey of 2-amino-3-fluoro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid?
The InChIKey is DMYDFLNSBBZKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-8(6-9-4-5-20-7-9)17-11-3-2-10(15)13(16)12(11)14(18)19/h2-5,7-8,17H,6,16H2,1H3,(H,18,19).
What are the key properties of 2-amino-3-fluoro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid?
2-amino-3-fluoro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid is sourced from PubChem (CID 83215271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).