methyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate

C13H12ClNO2S — CID 874681

IUPACmethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO2S/c1-7-10(8-3-5-9(14)6-4-8)11(12(15)18-7)13(16)17-2/h3-6H,15H2,1-2H3
InChIKeyYDTXFIUCMWUHLI-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.75
Rot. Bonds2

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

methyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate (PubChem CID 874681) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is methyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate
PubChem CID874681
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Namemethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO2S/c1-7-10(8-3-5-9(14)6-4-8)11(12(15)18-7)13(16)17-2/h3-6H,15H2,1-2H3
InChIKeyYDTXFIUCMWUHLI-UHFFFAOYSA-N
XLogP3.75
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate (CID 874681) is methyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate is COC(=O)c1c(N)sc(C)c1-c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate?
The InChIKey is YDTXFIUCMWUHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c1-7-10(8-3-5-9(14)6-4-8)11(12(15)18-7)13(16)17-2/h3-6H,15H2,1-2H3.
What are the key properties of methyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate?
methyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate has a molecular weight of 281.76 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 874681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).