ethyl 2-(2-methylpropanoylamino)-5-phenylthiophene-3-carboxylate

C17H19NO3S — CID 948408

IUPACethyl 2-(2-methylpropanoylamino)-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)C
InChIInChI=1S/C17H19NO3S/c1-4-21-17(20)13-10-14(12-8-6-5-7-9-12)22-16(13)18-15(19)11(2)3/h5-11H,4H2,1-3H3,(H,18,19)
InChIKeyLELGUTJFXHZIHF-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.19
Rot. Bonds5

About ethyl 2-(2-methylpropanoylamino)-5-phenylthiophene-3-carboxylate

ethyl 2-(2-methylpropanoylamino)-5-phenylthiophene-3-carboxylate (PubChem CID 948408) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is ethyl 2-(2-methylpropanoylamino)-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-methylpropanoylamino)-5-phenylthiophene-3-carboxylate
PubChem CID948408
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Nameethyl 2-(2-methylpropanoylamino)-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)C
InChIInChI=1S/C17H19NO3S/c1-4-21-17(20)13-10-14(12-8-6-5-7-9-12)22-16(13)18-15(19)11(2)3/h5-11H,4H2,1-3H3,(H,18,19)
InChIKeyLELGUTJFXHZIHF-UHFFFAOYSA-N
XLogP4.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(2-methylpropanoylamino)-5-phenylthiophene-3-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 ethyl 2-(2-methylpropanoylamino)-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2-methylpropanoylamino)-5-phenylthiophene-3-carboxylate (CID 948408) is ethyl 2-(2-methylpropanoylamino)-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-methylpropanoylamino)-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2-methylpropanoylamino)-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)C.
What is the InChIKey of ethyl 2-(2-methylpropanoylamino)-5-phenylthiophene-3-carboxylate?
The InChIKey is LELGUTJFXHZIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-4-21-17(20)13-10-14(12-8-6-5-7-9-12)22-16(13)18-15(19)11(2)3/h5-11H,4H2,1-3H3,(H,18,19).
What are the key properties of ethyl 2-(2-methylpropanoylamino)-5-phenylthiophene-3-carboxylate?
ethyl 2-(2-methylpropanoylamino)-5-phenylthiophene-3-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylpropanoylamino)-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 948408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).