(4-methylphenyl) 2-aminothiophene-3-carboxylate

C12H11NO2S — CID 117213533

IUPAC(4-methylphenyl) 2-aminothiophene-3-carboxylate
SMILESCc1ccc(OC(=O)c2ccsc2N)cc1
InChIInChI=1S/C12H11NO2S/c1-8-2-4-9(5-3-8)15-12(14)10-6-7-16-11(10)13/h2-7H,13H2,1H3
InChIKeyXYCXXDQAOHIPEM-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.86
Rot. Bonds2

About (4-methylphenyl) 2-aminothiophene-3-carboxylate

(4-methylphenyl) 2-aminothiophene-3-carboxylate (PubChem CID 117213533) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is (4-methylphenyl) 2-aminothiophene-3-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 2-aminothiophene-3-carboxylate
PubChem CID117213533
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name(4-methylphenyl) 2-aminothiophene-3-carboxylate
SMILESCc1ccc(OC(=O)c2ccsc2N)cc1
InChIInChI=1S/C12H11NO2S/c1-8-2-4-9(5-3-8)15-12(14)10-6-7-16-11(10)13/h2-7H,13H2,1H3
InChIKeyXYCXXDQAOHIPEM-UHFFFAOYSA-N
XLogP2.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-aminothiophene-3-carboxylate?
The IUPAC name of (4-methylphenyl) 2-aminothiophene-3-carboxylate (CID 117213533) is (4-methylphenyl) 2-aminothiophene-3-carboxylate.
What is the SMILES notation for (4-methylphenyl) 2-aminothiophene-3-carboxylate?
The canonical SMILES for (4-methylphenyl) 2-aminothiophene-3-carboxylate is Cc1ccc(OC(=O)c2ccsc2N)cc1.
What is the InChIKey of (4-methylphenyl) 2-aminothiophene-3-carboxylate?
The InChIKey is XYCXXDQAOHIPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-8-2-4-9(5-3-8)15-12(14)10-6-7-16-11(10)13/h2-7H,13H2,1H3.
What are the key properties of (4-methylphenyl) 2-aminothiophene-3-carboxylate?
(4-methylphenyl) 2-aminothiophene-3-carboxylate has a molecular weight of 233.29 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-aminothiophene-3-carboxylate is sourced from PubChem (CID 117213533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).