methyl 2,3-difluoro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoate

C15H15F2NO2S — CID 79834904

IUPACmethyl 2,3-difluoro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoate
SMILESCOC(=O)c1ccc(NC(C)Cc2cccs2)c(F)c1F
InChIInChI=1S/C15H15F2NO2S/c1-9(8-10-4-3-7-21-10)18-12-6-5-11(15(19)20-2)13(16)14(12)17/h3-7,9,18H,8H2,1-2H3
InChIKeyZWSBIBMCGYZOLR-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.86
Rot. Bonds5

About methyl 2,3-difluoro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoate

methyl 2,3-difluoro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoate (PubChem CID 79834904) has the molecular formula C15H15F2NO2S and a molecular weight of 311.35 g/mol. Its IUPAC name is methyl 2,3-difluoro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 2,3-difluoro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoate
PubChem CID79834904
Molecular FormulaC15H15F2NO2S
Molecular Weight311.35 g/mol
Exact Mass311.08
IUPAC Namemethyl 2,3-difluoro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoate
SMILESCOC(=O)c1ccc(NC(C)Cc2cccs2)c(F)c1F
InChIInChI=1S/C15H15F2NO2S/c1-9(8-10-4-3-7-21-10)18-12-6-5-11(15(19)20-2)13(16)14(12)17/h3-7,9,18H,8H2,1-2H3
InChIKeyZWSBIBMCGYZOLR-UHFFFAOYSA-N
XLogP3.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2,3-difluoro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2,3-difluoro-4-(1-methoxypropan-2-ylamino)benzoate
CID 79838264
methyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate
CID 79837973
methyl 2-(1-thiophen-2-ylpropan-2-ylamino)-1,3-thiazole-4-carboxylate
CID 113307165
methyl 2-[2-oxo-2-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]ethyl]benzoate
CID 97254848
2-bromo-6-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid
CID 114888224
3-chloro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid
CID 63293665
3-amino-N,N-dimethyl-4-(1-thiophen-2-ylpropan-2-ylamino)benzamide
CID 82990505
methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate
CID 104762460
4-fluoro-2-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 112702369
4-methyl-2-(1-thiophen-2-ylpropan-2-ylamino)benzenecarbothioamide
CID 63292576
1-[2-amino-4-(1-thiophen-2-ylpropan-2-ylamino)phenyl]ethanone
CID 104528838
3-(1-thiophen-2-ylpropan-2-ylamino)propanoic acid
CID 63291768

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-difluoro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoate?
The IUPAC name of methyl 2,3-difluoro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoate (CID 79834904) is methyl 2,3-difluoro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoate.
What is the SMILES notation for methyl 2,3-difluoro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoate?
The canonical SMILES for methyl 2,3-difluoro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoate is COC(=O)c1ccc(NC(C)Cc2cccs2)c(F)c1F.
What is the InChIKey of methyl 2,3-difluoro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoate?
The InChIKey is ZWSBIBMCGYZOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO2S/c1-9(8-10-4-3-7-21-10)18-12-6-5-11(15(19)20-2)13(16)14(12)17/h3-7,9,18H,8H2,1-2H3.
What are the key properties of methyl 2,3-difluoro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoate?
methyl 2,3-difluoro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoate has a molecular weight of 311.35 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-difluoro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoate is sourced from PubChem (CID 79834904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).