methyl 2-amino-5-benzyl-4-methylthiophene-3-carboxylate

C14H15NO2S — CID 621516

IUPACmethyl 2-amino-5-benzyl-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc(Cc2ccccc2)c1C
InChIInChI=1S/C14H15NO2S/c1-9-11(8-10-6-4-3-5-7-10)18-13(15)12(9)14(16)17-2/h3-7H,8,15H2,1-2H3
InChIKeyPTBWTJQJRHYZMJ-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.02
Rot. Bonds3

About methyl 2-amino-5-benzyl-4-methylthiophene-3-carboxylate

methyl 2-amino-5-benzyl-4-methylthiophene-3-carboxylate (PubChem CID 621516) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is methyl 2-amino-5-benzyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-benzyl-4-methylthiophene-3-carboxylate
PubChem CID621516
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Namemethyl 2-amino-5-benzyl-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc(Cc2ccccc2)c1C
InChIInChI=1S/C14H15NO2S/c1-9-11(8-10-6-4-3-5-7-10)18-13(15)12(9)14(16)17-2/h3-7H,8,15H2,1-2H3
InChIKeyPTBWTJQJRHYZMJ-UHFFFAOYSA-N
XLogP3.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.02
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-5-benzyl-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-5-benzyl-4-methylthiophene-3-carboxylate (CID 621516) is methyl 2-amino-5-benzyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-benzyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-benzyl-4-methylthiophene-3-carboxylate is COC(=O)c1c(N)sc(Cc2ccccc2)c1C.
What is the InChIKey of methyl 2-amino-5-benzyl-4-methylthiophene-3-carboxylate?
The InChIKey is PTBWTJQJRHYZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-9-11(8-10-6-4-3-5-7-10)18-13(15)12(9)14(16)17-2/h3-7H,8,15H2,1-2H3.
What are the key properties of methyl 2-amino-5-benzyl-4-methylthiophene-3-carboxylate?
methyl 2-amino-5-benzyl-4-methylthiophene-3-carboxylate has a molecular weight of 261.35 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-benzyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 621516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).