ethyl 3-amino-5-(2,3-dimethylphenyl)-4-methylthiophene-2-carboxylate

C16H19NO2S — CID 63398527

IUPACethyl 3-amino-5-(2,3-dimethylphenyl)-4-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2cccc(C)c2C)c(C)c1N
InChIInChI=1S/C16H19NO2S/c1-5-19-16(18)15-13(17)11(4)14(20-15)12-8-6-7-9(2)10(12)3/h6-8H,5,17H2,1-4H3
InChIKeyAGIQERLJRVSRPQ-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.10
Rot. Bonds3

About ethyl 3-amino-5-(2,3-dimethylphenyl)-4-methylthiophene-2-carboxylate

ethyl 3-amino-5-(2,3-dimethylphenyl)-4-methylthiophene-2-carboxylate (PubChem CID 63398527) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is ethyl 3-amino-5-(2,3-dimethylphenyl)-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-(2,3-dimethylphenyl)-4-methylthiophene-2-carboxylate
PubChem CID63398527
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Nameethyl 3-amino-5-(2,3-dimethylphenyl)-4-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2cccc(C)c2C)c(C)c1N
InChIInChI=1S/C16H19NO2S/c1-5-19-16(18)15-13(17)11(4)14(20-15)12-8-6-7-9(2)10(12)3/h6-8H,5,17H2,1-4H3
InChIKeyAGIQERLJRVSRPQ-UHFFFAOYSA-N
XLogP4.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-(2,3-dimethylphenyl)-4-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-(2,3-dimethylphenyl)-4-methylthiophene-2-carboxylate (CID 63398527) is ethyl 3-amino-5-(2,3-dimethylphenyl)-4-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-(2,3-dimethylphenyl)-4-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-(2,3-dimethylphenyl)-4-methylthiophene-2-carboxylate is CCOC(=O)c1sc(-c2cccc(C)c2C)c(C)c1N.
What is the InChIKey of ethyl 3-amino-5-(2,3-dimethylphenyl)-4-methylthiophene-2-carboxylate?
The InChIKey is AGIQERLJRVSRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-5-19-16(18)15-13(17)11(4)14(20-15)12-8-6-7-9(2)10(12)3/h6-8H,5,17H2,1-4H3.
What are the key properties of ethyl 3-amino-5-(2,3-dimethylphenyl)-4-methylthiophene-2-carboxylate?
ethyl 3-amino-5-(2,3-dimethylphenyl)-4-methylthiophene-2-carboxylate has a molecular weight of 289.40 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-(2,3-dimethylphenyl)-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 63398527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).