[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate

C18H21NO4S — CID 9009190

IUPAC[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(OCCNC(=O)COC(=O)c2ccc(C)s2)c(C)c1
InChIInChI=1S/C18H21NO4S/c1-12-4-6-15(13(2)10-12)22-9-8-19-17(20)11-23-18(21)16-7-5-14(3)24-16/h4-7,10H,8-9,11H2,1-3H3,(H,19,20)
InChIKeyVDHOKANYZPYRFP-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.03
Rot. Bonds7

About [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate

[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate (PubChem CID 9009190) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
PubChem CID9009190
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(OCCNC(=O)COC(=O)c2ccc(C)s2)c(C)c1
InChIInChI=1S/C18H21NO4S/c1-12-4-6-15(13(2)10-12)22-9-8-19-17(20)11-23-18(21)16-7-5-14(3)24-16/h4-7,10H,8-9,11H2,1-3H3,(H,19,20)
InChIKeyVDHOKANYZPYRFP-UHFFFAOYSA-N
XLogP3.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 9203133
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 9200279
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-cyanobenzoate
CID 9201972
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9079295
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate
CID 9008510
N-[2-(2,4-dimethylphenoxy)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 18198635
2-(4-chlorophenoxy)-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide
CID 9194409
N-[3-(2,4-dimethylphenoxy)propyl]propanamide
CID 20669618
N-[2-(2,4-dimethylphenoxy)ethyl]-2-(2-fluorophenoxy)acetamide
CID 9011621
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8581441
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 8653004
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8848229

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate (CID 9009190) is [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate is Cc1ccc(OCCNC(=O)COC(=O)c2ccc(C)s2)c(C)c1.
What is the InChIKey of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The InChIKey is VDHOKANYZPYRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-12-4-6-15(13(2)10-12)22-9-8-19-17(20)11-23-18(21)16-7-5-14(3)24-16/h4-7,10H,8-9,11H2,1-3H3,(H,19,20).
What are the key properties of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 9009190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).