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

C11H17NO2S — CID 45097998

IUPACmethyl 2-amino-5-butyl-4-methylthiophene-3-carboxylate
SMILESCCCCc1sc(N)c(C(=O)OC)c1C
InChIInChI=1S/C11H17NO2S/c1-4-5-6-8-7(2)9(10(12)15-8)11(13)14-3/h4-6,12H2,1-3H3
InChIKeyAVSZIFBLLZAXEH-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.77
Rot. Bonds4

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

methyl 2-amino-5-butyl-4-methylthiophene-3-carboxylate (PubChem CID 45097998) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is methyl 2-amino-5-butyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-butyl-4-methylthiophene-3-carboxylate
PubChem CID45097998
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Namemethyl 2-amino-5-butyl-4-methylthiophene-3-carboxylate
SMILESCCCCc1sc(N)c(C(=O)OC)c1C
InChIInChI=1S/C11H17NO2S/c1-4-5-6-8-7(2)9(10(12)15-8)11(13)14-3/h4-6,12H2,1-3H3
InChIKeyAVSZIFBLLZAXEH-UHFFFAOYSA-N
XLogP2.77
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.77
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-butyl-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-5-butyl-4-methylthiophene-3-carboxylate (CID 45097998) is methyl 2-amino-5-butyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-butyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-butyl-4-methylthiophene-3-carboxylate is CCCCc1sc(N)c(C(=O)OC)c1C.
What is the InChIKey of methyl 2-amino-5-butyl-4-methylthiophene-3-carboxylate?
The InChIKey is AVSZIFBLLZAXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-4-5-6-8-7(2)9(10(12)15-8)11(13)14-3/h4-6,12H2,1-3H3.
What are the key properties of methyl 2-amino-5-butyl-4-methylthiophene-3-carboxylate?
methyl 2-amino-5-butyl-4-methylthiophene-3-carboxylate has a molecular weight of 227.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-butyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 45097998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).