1-aminoethyl 4,5-dimethylthiophene-2-carboxylate

C9H13NO2S — CID 70596483

IUPAC1-aminoethyl 4,5-dimethylthiophene-2-carboxylate
SMILESCc1cc(C(=O)OC(C)N)sc1C
InChIInChI=1S/C9H13NO2S/c1-5-4-8(13-6(5)2)9(11)12-7(3)10/h4,7H,10H2,1-3H3
InChIKeyMPPTXWSPUQPOBU-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.83
Rot. Bonds2

About 1-aminoethyl 4,5-dimethylthiophene-2-carboxylate

1-aminoethyl 4,5-dimethylthiophene-2-carboxylate (PubChem CID 70596483) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 1-aminoethyl 4,5-dimethylthiophene-2-carboxylate.

Molecular Properties

Compound Name1-aminoethyl 4,5-dimethylthiophene-2-carboxylate
PubChem CID70596483
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name1-aminoethyl 4,5-dimethylthiophene-2-carboxylate
SMILESCc1cc(C(=O)OC(C)N)sc1C
InChIInChI=1S/C9H13NO2S/c1-5-4-8(13-6(5)2)9(11)12-7(3)10/h4,7H,10H2,1-3H3
InChIKeyMPPTXWSPUQPOBU-UHFFFAOYSA-N
XLogP1.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-aminoethyl 4,5-dimethylthiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-aminoethyl 4,5-dimethylthiophene-2-carboxylate?
The IUPAC name of 1-aminoethyl 4,5-dimethylthiophene-2-carboxylate (CID 70596483) is 1-aminoethyl 4,5-dimethylthiophene-2-carboxylate.
What is the SMILES notation for 1-aminoethyl 4,5-dimethylthiophene-2-carboxylate?
The canonical SMILES for 1-aminoethyl 4,5-dimethylthiophene-2-carboxylate is Cc1cc(C(=O)OC(C)N)sc1C.
What is the InChIKey of 1-aminoethyl 4,5-dimethylthiophene-2-carboxylate?
The InChIKey is MPPTXWSPUQPOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-5-4-8(13-6(5)2)9(11)12-7(3)10/h4,7H,10H2,1-3H3.
What are the key properties of 1-aminoethyl 4,5-dimethylthiophene-2-carboxylate?
1-aminoethyl 4,5-dimethylthiophene-2-carboxylate has a molecular weight of 199.28 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethyl 4,5-dimethylthiophene-2-carboxylate is sourced from PubChem (CID 70596483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).