[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)propanoate

C20H22ClNO5S — CID 55448186

IUPAC[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)propanoate
SMILESCC(=O)NCc1ccc(C(=O)C(C)OC(=O)C(C)Oc2ccc(Cl)cc2C)s1
InChIInChI=1S/C20H22ClNO5S/c1-11-9-15(21)5-7-17(11)26-13(3)20(25)27-12(2)19(24)18-8-6-16(28-18)10-22-14(4)23/h5-9,12-13H,10H2,1-4H3,(H,22,23)
InChIKeyNORRVKLURHTXMF-UHFFFAOYSA-N
MW423.92 g/mol
LogP3.93
Rot. Bonds8

About [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)propanoate

[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)propanoate (PubChem CID 55448186) has the molecular formula C20H22ClNO5S and a molecular weight of 423.92 g/mol. Its IUPAC name is [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)propanoate.

Molecular Properties

Compound Name[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)propanoate
PubChem CID55448186
Molecular FormulaC20H22ClNO5S
Molecular Weight423.92 g/mol
Exact Mass423.09
IUPAC Name[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)propanoate
SMILESCC(=O)NCc1ccc(C(=O)C(C)OC(=O)C(C)Oc2ccc(Cl)cc2C)s1
InChIInChI=1S/C20H22ClNO5S/c1-11-9-15(21)5-7-17(11)26-13(3)20(25)27-12(2)19(24)18-8-6-16(28-18)10-22-14(4)23/h5-9,12-13H,10H2,1-4H3,(H,22,23)
InChIKeyNORRVKLURHTXMF-UHFFFAOYSA-N
XLogP3.93
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)propanoate with MolForge

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-[(5-chlorothiophen-2-yl)methyl]propanamide
CID 46593806
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 46644670
(2S)-2-(4-chloro-2-methylphenoxy)-N-(thiophen-2-ylmethyl)propanamide
CID 898910
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 46644555
2-(4-chloro-2-methylphenoxy)-N-(cyclopropylmethyl)propanamide
CID 86921283
2-(4-chloro-2-methylphenoxy)-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]propanamide
CID 55478999
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (2S)-2-(4-chloro-2-methylphenoxy)propanoate
CID 30500787
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate
CID 43034437
2-(4-chloro-2-methylphenoxy)-N-[(4-methylphenyl)methyl]propanamide
CID 4198833
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 46603136
(2R)-2-(4-chloro-2-methylphenoxy)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8709012
azane;2-(4-chloro-2-methylphenoxy)propanoic acid
CID 13376687

Frequently Asked Questions

What is the IUPAC name of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)propanoate?
The IUPAC name of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)propanoate (CID 55448186) is [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)propanoate.
What is the SMILES notation for [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)propanoate?
The canonical SMILES for [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)propanoate is CC(=O)NCc1ccc(C(=O)C(C)OC(=O)C(C)Oc2ccc(Cl)cc2C)s1.
What is the InChIKey of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)propanoate?
The InChIKey is NORRVKLURHTXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO5S/c1-11-9-15(21)5-7-17(11)26-13(3)20(25)27-12(2)19(24)18-8-6-16(28-18)10-22-14(4)23/h5-9,12-13H,10H2,1-4H3,(H,22,23).
What are the key properties of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)propanoate?
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)propanoate has a molecular weight of 423.92 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)propanoate is sourced from PubChem (CID 55448186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).