methyl 3-amino-4-(4-methylphenyl)thiophene-2-carboxylate

C13H13NO2S — CID 2759771

IUPACmethyl 3-amino-4-(4-methylphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2ccc(C)cc2)c1N
InChIInChI=1S/C13H13NO2S/c1-8-3-5-9(6-4-8)10-7-17-12(11(10)14)13(15)16-2/h3-7H,14H2,1-2H3
InChIKeyUJJDUVOANRRUHL-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.09
Rot. Bonds2

About methyl 3-amino-4-(4-methylphenyl)thiophene-2-carboxylate

methyl 3-amino-4-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 2759771) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is methyl 3-amino-4-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID2759771
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Namemethyl 3-amino-4-(4-methylphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2ccc(C)cc2)c1N
InChIInChI=1S/C13H13NO2S/c1-8-3-5-9(6-4-8)10-7-17-12(11(10)14)13(15)16-2/h3-7H,14H2,1-2H3
InChIKeyUJJDUVOANRRUHL-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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-(4-methylphenyl)thiophene-2-carboxylate (CID 2759771) is methyl 3-amino-4-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-(4-methylphenyl)thiophene-2-carboxylate is COC(=O)c1scc(-c2ccc(C)cc2)c1N.
What is the InChIKey of methyl 3-amino-4-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is UJJDUVOANRRUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-8-3-5-9(6-4-8)10-7-17-12(11(10)14)13(15)16-2/h3-7H,14H2,1-2H3.
What are the key properties of methyl 3-amino-4-(4-methylphenyl)thiophene-2-carboxylate?
methyl 3-amino-4-(4-methylphenyl)thiophene-2-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 3-amino-4-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 2759771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).