[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate

C16H17NO4S — CID 46924888

IUPAC[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate
SMILESCOc1ccc(C(C)NC(=O)COC(=O)c2cccs2)cc1
InChIInChI=1S/C16H17NO4S/c1-11(12-5-7-13(20-2)8-6-12)17-15(18)10-21-16(19)14-4-3-9-22-14/h3-9,11H,10H2,1-2H3,(H,17,18)
InChIKeyDDXRZYPEBFQJGE-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.79
Rot. Bonds6

About [2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate

[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 46924888) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is [2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate
PubChem CID46924888
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate
SMILESCOc1ccc(C(C)NC(=O)COC(=O)c2cccs2)cc1
InChIInChI=1S/C16H17NO4S/c1-11(12-5-7-13(20-2)8-6-12)17-15(18)10-21-16(19)14-4-3-9-22-14/h3-9,11H,10H2,1-2H3,(H,17,18)
InChIKeyDDXRZYPEBFQJGE-UHFFFAOYSA-N
XLogP2.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 46860579
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] thiophene-2-carboxylate
CID 8868827
3-O-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860665
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] thiophene-2-carboxylate
CID 9199387
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] thiophene-2-carboxylate
CID 9199388
[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-methylbenzoate
CID 46860550
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 46790485
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] thiophene-2-carboxylate
CID 42900841
2-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 81364080
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiophene-2-carboxamide
CID 93486739
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556804
[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] thiophene-2-carboxylate
CID 8631086

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate (CID 46924888) is [2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate is COc1ccc(C(C)NC(=O)COC(=O)c2cccs2)cc1.
What is the InChIKey of [2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is DDXRZYPEBFQJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-11(12-5-7-13(20-2)8-6-12)17-15(18)10-21-16(19)14-4-3-9-22-14/h3-9,11H,10H2,1-2H3,(H,17,18).
What are the key properties of [2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate?
[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 319.38 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 46924888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).