[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-thiophen-2-ylprop-2-enoate

C18H17Cl2NO3S — CID 71953926

IUPAC[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-thiophen-2-ylprop-2-enoate
SMILESCC(OC(=O)C=Cc1cccs1)C(=O)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2NO3S/c1-11(15-7-5-13(19)10-16(15)20)21-18(23)12(2)24-17(22)8-6-14-4-3-9-25-14/h3-12H,1-2H3,(H,21,23)
InChIKeyFDWYTTUXNGQTBD-UHFFFAOYSA-N
MW398.31 g/mol
LogP4.88
Rot. Bonds6

About [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-thiophen-2-ylprop-2-enoate

[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-thiophen-2-ylprop-2-enoate (PubChem CID 71953926) has the molecular formula C18H17Cl2NO3S and a molecular weight of 398.31 g/mol. Its IUPAC name is [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-thiophen-2-ylprop-2-enoate
PubChem CID71953926
Molecular FormulaC18H17Cl2NO3S
Molecular Weight398.31 g/mol
Exact Mass397.03
IUPAC Name[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-thiophen-2-ylprop-2-enoate
SMILESCC(OC(=O)C=Cc1cccs1)C(=O)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2NO3S/c1-11(15-7-5-13(19)10-16(15)20)21-18(23)12(2)24-17(22)8-6-14-4-3-9-25-14/h3-12H,1-2H3,(H,21,23)
InChIKeyFDWYTTUXNGQTBD-UHFFFAOYSA-N
XLogP4.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 7760066
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786136
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673431
4-O-[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851805
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 8760068
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957166
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783935
cis-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7778229
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7554458
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 7874941
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957024
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648280

Frequently Asked Questions

What is the IUPAC name of [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-thiophen-2-ylprop-2-enoate (CID 71953926) is [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-thiophen-2-ylprop-2-enoate is CC(OC(=O)C=Cc1cccs1)C(=O)NC(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-thiophen-2-ylprop-2-enoate?
The InChIKey is FDWYTTUXNGQTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO3S/c1-11(15-7-5-13(19)10-16(15)20)21-18(23)12(2)24-17(22)8-6-14-4-3-9-25-14/h3-12H,1-2H3,(H,21,23).
What are the key properties of [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-thiophen-2-ylprop-2-enoate?
[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-thiophen-2-ylprop-2-enoate has a molecular weight of 398.31 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 71953926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).