[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C20H23NO6S — CID 46613591

IUPAC[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCOc1ccc(OC)c(C(C)NC(=O)COC(=O)CCC(=O)c2cccs2)c1
InChIInChI=1S/C20H23NO6S/c1-13(15-11-14(25-2)6-8-17(15)26-3)21-19(23)12-27-20(24)9-7-16(22)18-5-4-10-28-18/h4-6,8,10-11,13H,7,9,12H2,1-3H3,(H,21,23)
InChIKeyKWDHGFXXYXNPSD-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.15
Rot. Bonds10

About [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 46613591) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID46613591
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCOc1ccc(OC)c(C(C)NC(=O)COC(=O)CCC(=O)c2cccs2)c1
InChIInChI=1S/C20H23NO6S/c1-13(15-11-14(25-2)6-8-17(15)26-3)21-19(23)12-27-20(24)9-7-16(22)18-5-4-10-28-18/h4-6,8,10-11,13H,7,9,12H2,1-3H3,(H,21,23)
InChIKeyKWDHGFXXYXNPSD-UHFFFAOYSA-N
XLogP3.15
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(2,5-dimethoxyphenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 46653479
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate
CID 46609486
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-thiophen-2-ylbutanamide
CID 9477807
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 46790485
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 55398491
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 18116629
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 55412784
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46425579
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 46606122
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-methylbenzoate
CID 9202550
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229198
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203471

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 46613591) is [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is COc1ccc(OC)c(C(C)NC(=O)COC(=O)CCC(=O)c2cccs2)c1.
What is the InChIKey of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is KWDHGFXXYXNPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-13(15-11-14(25-2)6-8-17(15)26-3)21-19(23)12-27-20(24)9-7-16(22)18-5-4-10-28-18/h4-6,8,10-11,13H,7,9,12H2,1-3H3,(H,21,23).
What are the key properties of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 405.47 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 46613591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).