2,3-difluoro-4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]benzoic acid

C15H15F2NO2S — CID 79835082

IUPAC2,3-difluoro-4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]benzoic acid
SMILESCc1ccc(CC(C)Nc2ccc(C(=O)O)c(F)c2F)s1
InChIInChI=1S/C15H15F2NO2S/c1-8(7-10-4-3-9(2)21-10)18-12-6-5-11(15(19)20)13(16)14(12)17/h3-6,8,18H,7H2,1-2H3,(H,19,20)
InChIKeyOSLHNOMEQRFPGT-UHFFFAOYSA-N
MW311.35 g/mol
LogP4.08
Rot. Bonds5

About 2,3-difluoro-4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]benzoic acid

2,3-difluoro-4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]benzoic acid (PubChem CID 79835082) has the molecular formula C15H15F2NO2S and a molecular weight of 311.35 g/mol. Its IUPAC name is 2,3-difluoro-4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]benzoic acid
PubChem CID79835082
Molecular FormulaC15H15F2NO2S
Molecular Weight311.35 g/mol
Exact Mass311.08
IUPAC Name2,3-difluoro-4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]benzoic acid
SMILESCc1ccc(CC(C)Nc2ccc(C(=O)O)c(F)c2F)s1
InChIInChI=1S/C15H15F2NO2S/c1-8(7-10-4-3-9(2)21-10)18-12-6-5-11(15(19)20)13(16)14(12)17/h3-6,8,18H,7H2,1-2H3,(H,19,20)
InChIKeyOSLHNOMEQRFPGT-UHFFFAOYSA-N
XLogP4.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid
CID 83187633
4-(1-ethylsulfanylpropan-2-ylamino)-2,3-difluorobenzoic acid
CID 113499160
4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]pyrimidine-5-carboxylic acid
CID 114214452
4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2,3-difluorobenzoic acid
CID 79837706
4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2,3-difluorobenzoic acid
CID 79838478
2-amino-3-[1-(5-methylthiophen-2-yl)propan-2-ylamino]benzamide
CID 115546311
methyl 2,3-difluoro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoate
CID 79834904
2-fluoro-4-hydroxy-N-[1-(5-methylthiophen-2-yl)propan-2-yl]benzamide
CID 103941360
6-[1-(5-methylthiophen-2-yl)propan-2-ylamino]pyridine-3-carboxamide
CID 78997302
4-[(5-ethylthiophen-2-yl)methylamino]-2,3-difluorobenzoic acid
CID 106006335
4-(1-cyclohexylethylamino)-2,3-difluorobenzoic acid
CID 79837521
2,3-difluoro-4-[1-(furan-2-yl)ethylamino]benzoic acid
CID 79838073

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]benzoic acid (CID 79835082) is 2,3-difluoro-4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]benzoic acid is Cc1ccc(CC(C)Nc2ccc(C(=O)O)c(F)c2F)s1.
What is the InChIKey of 2,3-difluoro-4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]benzoic acid?
The InChIKey is OSLHNOMEQRFPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO2S/c1-8(7-10-4-3-9(2)21-10)18-12-6-5-11(15(19)20)13(16)14(12)17/h3-6,8,18H,7H2,1-2H3,(H,19,20).
What are the key properties of 2,3-difluoro-4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]benzoic acid?
2,3-difluoro-4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]benzoic acid has a molecular weight of 311.35 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]benzoic acid is sourced from PubChem (CID 79835082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).