methyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate

C13H13NO2S — CID 921213

IUPACmethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc(-c2ccccc2)c1C
InChIInChI=1S/C13H13NO2S/c1-8-10(13(15)16-2)12(14)17-11(8)9-6-4-3-5-7-9/h3-7H,14H2,1-2H3
InChIKeyPXOVHWCIJDUPOW-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.09
Rot. Bonds2

About methyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate

methyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate (PubChem CID 921213) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is methyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate
PubChem CID921213
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Namemethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc(-c2ccccc2)c1C
InChIInChI=1S/C13H13NO2S/c1-8-10(13(15)16-2)12(14)17-11(8)9-6-4-3-5-7-9/h3-7H,14H2,1-2H3
InChIKeyPXOVHWCIJDUPOW-UHFFFAOYSA-N
XLogP3.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.09
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-methyl-5-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate (CID 921213) is methyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate is COC(=O)c1c(N)sc(-c2ccccc2)c1C.
What is the InChIKey of methyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate?
The InChIKey is PXOVHWCIJDUPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-8-10(13(15)16-2)12(14)17-11(8)9-6-4-3-5-7-9/h3-7H,14H2,1-2H3.
What are the key properties of methyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate?
methyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate has a molecular weight of 247.32 g/mol, XLogP of 3.09, 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-methyl-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 921213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).