[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate

C16H17NO4S — CID 2338095

IUPAC[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2cccs2)cc1
InChIInChI=1S/C16H17NO4S/c1-20-13-6-4-12(5-7-13)8-9-17-15(18)11-21-16(19)14-3-2-10-22-14/h2-7,10H,8-9,11H2,1H3,(H,17,18)
InChIKeyDKUMEVDCJXCHDY-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.27
Rot. Bonds7

About [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 2338095) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate
PubChem CID2338095
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2cccs2)cc1
InChIInChI=1S/C16H17NO4S/c1-20-13-6-4-12(5-7-13)8-9-17-15(18)11-21-16(19)14-3-2-10-22-14/h2-7,10H,8-9,11H2,1H3,(H,17,18)
InChIKeyDKUMEVDCJXCHDY-UHFFFAOYSA-N
XLogP2.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-Oxo-2-(3-phenylpropylamino)ethyl] 3-methylthiophene-2-carboxylate
CID 2099233
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 2363992
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 2364677
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 2385440
[(2-Phenylethyl)carbamoyl]methyl 3-methylthiophene-2-carboxylate
CID 2436450
N-[(4-methoxyphenyl)methyl]-3-methylthiophene-2-carboxamide
CID 2477202
Thiophene-2-carboxylic acid 1-[2-(3,4-dimethoxy-phenyl)-ethylcarbamoyl]-ethyl ester
CID 3220261
[1-(4-Fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl] thiophene-2-carboxylate
CID 3220334
[2-[2-(3,4-Dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4438642
[2-[5-(Acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methoxybenzoate
CID 8431942
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 8630918
N-[2-(4-methoxyphenyl)ethyl]-2-(2-thienyl)acetamide
CID 885121

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate (CID 2338095) is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate is COc1ccc(CCNC(=O)COC(=O)c2cccs2)cc1.
What is the InChIKey of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is DKUMEVDCJXCHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-20-13-6-4-12(5-7-13)8-9-17-15(18)11-21-16(19)14-3-2-10-22-14/h2-7,10H,8-9,11H2,1H3,(H,17,18).
What are the key properties of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate?
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 319.38 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 2338095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).