ethyl 2-amino-3-[5-[4-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate

C18H23NO4S — CID 170885788

IUPACethyl 2-amino-3-[5-[4-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(-c2ccc(C(OC)OC)cc2)s1
InChIInChI=1S/C18H23NO4S/c1-4-23-17(20)15(19)11-14-9-10-16(24-14)12-5-7-13(8-6-12)18(21-2)22-3/h5-10,15,18H,4,11,19H2,1-3H3
InChIKeyFIOTZLGWQNVEIN-UHFFFAOYSA-N
MW349.45 g/mol
LogP3.14
Rot. Bonds8

About ethyl 2-amino-3-[5-[4-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate

ethyl 2-amino-3-[5-[4-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate (PubChem CID 170885788) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is ethyl 2-amino-3-[5-[4-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[5-[4-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate
PubChem CID170885788
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Nameethyl 2-amino-3-[5-[4-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(-c2ccc(C(OC)OC)cc2)s1
InChIInChI=1S/C18H23NO4S/c1-4-23-17(20)15(19)11-14-9-10-16(24-14)12-5-7-13(8-6-12)18(21-2)22-3/h5-10,15,18H,4,11,19H2,1-3H3
InChIKeyFIOTZLGWQNVEIN-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'}

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Related Compounds

ethyl 2-amino-3-[5-(3-bromophenyl)thiophen-2-yl]propanoate
CID 170885651
ethyl 2-amino-3-[5-[2-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate
CID 170885796
ethyl 2-amino-3-(5-chlorothiophen-2-yl)propanoate
CID 62962765
methyl 2-amino-3-[5-(4-cyanophenyl)thiophen-2-yl]propanoate;hydrochloride
CID 66719775
methyl 2-amino-3-(5-thiophen-3-ylthiophen-2-yl)propanoate
CID 170884294
ethyl 2-amino-3-(4-thiophen-2-ylphenyl)propanoate;hydrochloride
CID 174360592
ethyl 2-amino-3-(2-bromo-1,3-thiazol-5-yl)propanoate
CID 170884990
(2R)-1-(5-phenylthiophen-2-yl)propan-2-amine
CID 18656702
ethyl 2-amino-3-(2,4-dimethylphenyl)propanoate
CID 4031511
ethyl 2-amino-3-[3-(3,4-dimethylphenyl)phenyl]propanoate
CID 170885611
ethyl 2-amino-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoate
CID 170884969
ethyl 2-[5-(4-methylphenyl)thiophen-2-yl]pentanoate
CID 141010217

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[5-[4-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate?
The IUPAC name of ethyl 2-amino-3-[5-[4-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate (CID 170885788) is ethyl 2-amino-3-[5-[4-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[5-[4-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[5-[4-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate is CCOC(=O)C(N)Cc1ccc(-c2ccc(C(OC)OC)cc2)s1.
What is the InChIKey of ethyl 2-amino-3-[5-[4-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate?
The InChIKey is FIOTZLGWQNVEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-4-23-17(20)15(19)11-14-9-10-16(24-14)12-5-7-13(8-6-12)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-[4-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate?
ethyl 2-amino-3-[5-[4-(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-[4-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate is sourced from PubChem (CID 170885788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).