methyl 3-amino-5-(2-chloro-4-fluorophenyl)-4-methylthiophene-2-carboxylate

C13H11ClFNO2S — CID 61311624

IUPACmethyl 3-amino-5-(2-chloro-4-fluorophenyl)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(F)cc2Cl)c(C)c1N
InChIInChI=1S/C13H11ClFNO2S/c1-6-10(16)12(13(17)18-2)19-11(6)8-4-3-7(15)5-9(8)14/h3-5H,16H2,1-2H3
InChIKeyCVEIXMPISILPQE-UHFFFAOYSA-N
MW299.75 g/mol
LogP3.88
Rot. Bonds2

About methyl 3-amino-5-(2-chloro-4-fluorophenyl)-4-methylthiophene-2-carboxylate

methyl 3-amino-5-(2-chloro-4-fluorophenyl)-4-methylthiophene-2-carboxylate (PubChem CID 61311624) has the molecular formula C13H11ClFNO2S and a molecular weight of 299.75 g/mol. Its IUPAC name is methyl 3-amino-5-(2-chloro-4-fluorophenyl)-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(2-chloro-4-fluorophenyl)-4-methylthiophene-2-carboxylate
PubChem CID61311624
Molecular FormulaC13H11ClFNO2S
Molecular Weight299.75 g/mol
Exact Mass299.02
IUPAC Namemethyl 3-amino-5-(2-chloro-4-fluorophenyl)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(F)cc2Cl)c(C)c1N
InChIInChI=1S/C13H11ClFNO2S/c1-6-10(16)12(13(17)18-2)19-11(6)8-4-3-7(15)5-9(8)14/h3-5H,16H2,1-2H3
InChIKeyCVEIXMPISILPQE-UHFFFAOYSA-N
XLogP3.88
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(2-chloro-4-fluorophenyl)-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(2-chloro-4-fluorophenyl)-4-methylthiophene-2-carboxylate (CID 61311624) is methyl 3-amino-5-(2-chloro-4-fluorophenyl)-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(2-chloro-4-fluorophenyl)-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(2-chloro-4-fluorophenyl)-4-methylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(F)cc2Cl)c(C)c1N.
What is the InChIKey of methyl 3-amino-5-(2-chloro-4-fluorophenyl)-4-methylthiophene-2-carboxylate?
The InChIKey is CVEIXMPISILPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO2S/c1-6-10(16)12(13(17)18-2)19-11(6)8-4-3-7(15)5-9(8)14/h3-5H,16H2,1-2H3.
What are the key properties of methyl 3-amino-5-(2-chloro-4-fluorophenyl)-4-methylthiophene-2-carboxylate?
methyl 3-amino-5-(2-chloro-4-fluorophenyl)-4-methylthiophene-2-carboxylate has a molecular weight of 299.75 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(2-chloro-4-fluorophenyl)-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 61311624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).