[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate

C20H24N2O6S — CID 46609486

IUPAC[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate
SMILESCOc1ccc(OC)c(C(C)NC(=O)COC(=O)CCNC(=O)c2ccsc2)c1
InChIInChI=1S/C20H24N2O6S/c1-13(16-10-15(26-2)4-5-17(16)27-3)22-18(23)11-28-19(24)6-8-21-20(25)14-7-9-29-12-14/h4-5,7,9-10,12-13H,6,8,11H2,1-3H3,(H,21,25)(H,22,23)
InChIKeyVETFWPPAEUTHCK-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.31
Rot. Bonds10

About [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate

[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate (PubChem CID 46609486) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate
PubChem CID46609486
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate
SMILESCOc1ccc(OC)c(C(C)NC(=O)COC(=O)CCNC(=O)c2ccsc2)c1
InChIInChI=1S/C20H24N2O6S/c1-13(16-10-15(26-2)4-5-17(16)27-3)22-18(23)11-28-19(24)6-8-21-20(25)14-7-9-29-12-14/h4-5,7,9-10,12-13H,6,8,11H2,1-3H3,(H,21,25)(H,22,23)
InChIKeyVETFWPPAEUTHCK-UHFFFAOYSA-N
XLogP2.31
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]thiophene-3-carboxamide
CID 39966706
N-[3-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-3-oxopropyl]thiophene-3-carboxamide
CID 39966705
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 46613591
N-[4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 39958882
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 55398491
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 46606122
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229198
2-methoxyethyl 3-(thiophene-3-carbonylamino)propanoate
CID 86913899
N-[3-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethylamino]-3-oxopropyl]thiophene-3-carboxamide
CID 55653851
[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate
CID 36644404
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8679132
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228992

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate?
The IUPAC name of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate (CID 46609486) is [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate.
What is the SMILES notation for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate?
The canonical SMILES for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate is COc1ccc(OC)c(C(C)NC(=O)COC(=O)CCNC(=O)c2ccsc2)c1.
What is the InChIKey of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate?
The InChIKey is VETFWPPAEUTHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-13(16-10-15(26-2)4-5-17(16)27-3)22-18(23)11-28-19(24)6-8-21-20(25)14-7-9-29-12-14/h4-5,7,9-10,12-13H,6,8,11H2,1-3H3,(H,21,25)(H,22,23).
What are the key properties of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate?
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate has a molecular weight of 420.49 g/mol, XLogP of 2.31, 10 rotatable bonds, 2 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] 3-(thiophene-3-carbonylamino)propanoate is sourced from PubChem (CID 46609486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).