methyl 2-amino-4-fluoro-5-[methyl(2-thiophen-2-ylethyl)amino]benzoate

C15H17FN2O2S — CID 79488975

IUPACmethyl 2-amino-4-fluoro-5-[methyl(2-thiophen-2-ylethyl)amino]benzoate
SMILESCOC(=O)c1cc(N(C)CCc2cccs2)c(F)cc1N
InChIInChI=1S/C15H17FN2O2S/c1-18(6-5-10-4-3-7-21-10)14-8-11(15(19)20-2)13(17)9-12(14)16/h3-4,7-9H,5-6,17H2,1-2H3
InChIKeyLJRQYGDDLROXLZ-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.93
Rot. Bonds5

About methyl 2-amino-4-fluoro-5-[methyl(2-thiophen-2-ylethyl)amino]benzoate

methyl 2-amino-4-fluoro-5-[methyl(2-thiophen-2-ylethyl)amino]benzoate (PubChem CID 79488975) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is methyl 2-amino-4-fluoro-5-[methyl(2-thiophen-2-ylethyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-fluoro-5-[methyl(2-thiophen-2-ylethyl)amino]benzoate
PubChem CID79488975
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC Namemethyl 2-amino-4-fluoro-5-[methyl(2-thiophen-2-ylethyl)amino]benzoate
SMILESCOC(=O)c1cc(N(C)CCc2cccs2)c(F)cc1N
InChIInChI=1S/C15H17FN2O2S/c1-18(6-5-10-4-3-7-21-10)14-8-11(15(19)20-2)13(17)9-12(14)16/h3-4,7-9H,5-6,17H2,1-2H3
InChIKeyLJRQYGDDLROXLZ-UHFFFAOYSA-N
XLogP2.93
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-amino-4-fluoro-5-[methyl(2-thiophen-2-ylethyl)amino]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 3-amino-4-[methyl(2-thiophen-2-ylethyl)amino]benzoate
CID 79487908
methyl 2-amino-4-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]benzoate
CID 81062018
2-amino-4-fluoro-5-[methyl(2-phenylethyl)amino]benzoic acid
CID 65488128
4-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzamide
CID 79475551
5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
CID 63773831
methyl 4-amino-3-[methyl(thiophen-2-ylmethyl)amino]benzoate
CID 82786031
2-fluoro-4-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
CID 113319885
methyl 2-amino-5-[3-(dimethylamino)propyl-ethylamino]-4-fluorobenzoate
CID 102995958
4-bromo-2-N-methyl-2-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine
CID 79475851
4-methyl-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
CID 79487821
1-N-methyl-4-methylsulfonyl-1-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine
CID 79476498
5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]pyridine-4-carboxamide
CID 114090453

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-fluoro-5-[methyl(2-thiophen-2-ylethyl)amino]benzoate?
The IUPAC name of methyl 2-amino-4-fluoro-5-[methyl(2-thiophen-2-ylethyl)amino]benzoate (CID 79488975) is methyl 2-amino-4-fluoro-5-[methyl(2-thiophen-2-ylethyl)amino]benzoate.
What is the SMILES notation for methyl 2-amino-4-fluoro-5-[methyl(2-thiophen-2-ylethyl)amino]benzoate?
The canonical SMILES for methyl 2-amino-4-fluoro-5-[methyl(2-thiophen-2-ylethyl)amino]benzoate is COC(=O)c1cc(N(C)CCc2cccs2)c(F)cc1N.
What is the InChIKey of methyl 2-amino-4-fluoro-5-[methyl(2-thiophen-2-ylethyl)amino]benzoate?
The InChIKey is LJRQYGDDLROXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c1-18(6-5-10-4-3-7-21-10)14-8-11(15(19)20-2)13(17)9-12(14)16/h3-4,7-9H,5-6,17H2,1-2H3.
What are the key properties of methyl 2-amino-4-fluoro-5-[methyl(2-thiophen-2-ylethyl)amino]benzoate?
methyl 2-amino-4-fluoro-5-[methyl(2-thiophen-2-ylethyl)amino]benzoate has a molecular weight of 308.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-fluoro-5-[methyl(2-thiophen-2-ylethyl)amino]benzoate is sourced from PubChem (CID 79488975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).