[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate

C16H13Cl2NO3S — CID 55373299

IUPAC[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccsc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H13Cl2NO3S/c1-10(22-15(20)5-2-11-6-7-23-9-11)16(21)19-14-8-12(17)3-4-13(14)18/h2-10H,1H3,(H,19,21)/b5-2+
InChIKeyFUBLOFAUTIPUOI-GORDUTHDSA-N
MW370.26 g/mol
LogP4.64
Rot. Bonds5

About [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate (PubChem CID 55373299) has the molecular formula C16H13Cl2NO3S and a molecular weight of 370.26 g/mol. Its IUPAC name is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate.

Molecular Properties

Compound Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
PubChem CID55373299
Molecular FormulaC16H13Cl2NO3S
Molecular Weight370.26 g/mol
Exact Mass369.00
IUPAC Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccsc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H13Cl2NO3S/c1-10(22-15(20)5-2-11-6-7-23-9-11)16(21)19-14-8-12(17)3-4-13(14)18/h2-10H,1H3,(H,19,21)/b5-2+
InChIKeyFUBLOFAUTIPUOI-GORDUTHDSA-N
XLogP4.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 54.64
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-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567864
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8975806
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8976027
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556126
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8568189
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 42902660
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550148
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852841
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8976115
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8568133
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550111
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550113

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate?
The IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate (CID 55373299) is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate.
What is the SMILES notation for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate?
The canonical SMILES for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate is CC(OC(=O)/C=C/c1ccsc1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate?
The InChIKey is FUBLOFAUTIPUOI-GORDUTHDSA-N. The full InChI is InChI=1S/C16H13Cl2NO3S/c1-10(22-15(20)5-2-11-6-7-23-9-11)16(21)19-14-8-12(17)3-4-13(14)18/h2-10H,1H3,(H,19,21)/b5-2+.
What are the key properties of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate?
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate has a molecular weight of 370.26 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 55373299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).