ethyl 2-amino-3-[5-[2-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate

C18H23NO4S — CID 170885796

IUPACethyl 2-amino-3-[5-[2-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(-c2ccccc2C(OC)OC)s1
InChIInChI=1S/C18H23NO4S/c1-4-23-17(20)15(19)11-12-9-10-16(24-12)13-7-5-6-8-14(13)18(21-2)22-3/h5-10,15,18H,4,11,19H2,1-3H3
InChIKeyZYKWUKBQHYUNIZ-UHFFFAOYSA-N
MW349.45 g/mol
LogP3.14
Rot. Bonds8

About ethyl 2-amino-3-[5-[2-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate

ethyl 2-amino-3-[5-[2-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate (PubChem CID 170885796) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is ethyl 2-amino-3-[5-[2-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[5-[2-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate
PubChem CID170885796
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Nameethyl 2-amino-3-[5-[2-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(-c2ccccc2C(OC)OC)s1
InChIInChI=1S/C18H23NO4S/c1-4-23-17(20)15(19)11-12-9-10-16(24-12)13-7-5-6-8-14(13)18(21-2)22-3/h5-10,15,18H,4,11,19H2,1-3H3
InChIKeyZYKWUKBQHYUNIZ-UHFFFAOYSA-N
XLogP3.14
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-amino-3-[5-[2-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate 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-amino-3-[5-[2-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate?
The IUPAC name of ethyl 2-amino-3-[5-[2-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate (CID 170885796) is ethyl 2-amino-3-[5-[2-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[5-[2-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[5-[2-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate is CCOC(=O)C(N)Cc1ccc(-c2ccccc2C(OC)OC)s1.
What is the InChIKey of ethyl 2-amino-3-[5-[2-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate?
The InChIKey is ZYKWUKBQHYUNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-4-23-17(20)15(19)11-12-9-10-16(24-12)13-7-5-6-8-14(13)18(21-2)22-3/h5-10,15,18H,4,11,19H2,1-3H3.
What are the key properties of ethyl 2-amino-3-[5-[2-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate?
ethyl 2-amino-3-[5-[2-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate has a molecular weight of 349.45 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[5-[2-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate is sourced from PubChem (CID 170885796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).