[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate

C14H11Cl2NO3S — CID 4266823

IUPAC[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
SMILESCC(OC(=O)c1cccs1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H11Cl2NO3S/c1-8(20-14(19)12-3-2-6-21-12)13(18)17-11-5-4-9(15)7-10(11)16/h2-8H,1H3,(H,17,18)
InChIKeyBGPGQOOZMSZZKX-UHFFFAOYSA-N
MW344.22 g/mol
LogP4.24
Rot. Bonds4

About [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate

[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate (PubChem CID 4266823) has the molecular formula C14H11Cl2NO3S and a molecular weight of 344.22 g/mol. Its IUPAC name is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
PubChem CID4266823
Molecular FormulaC14H11Cl2NO3S
Molecular Weight344.22 g/mol
Exact Mass342.98
IUPAC Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
SMILESCC(OC(=O)c1cccs1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H11Cl2NO3S/c1-8(20-14(19)12-3-2-6-21-12)13(18)17-11-5-4-9(15)7-10(11)16/h2-8H,1H3,(H,17,18)
InChIKeyBGPGQOOZMSZZKX-UHFFFAOYSA-N
XLogP4.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7835026
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-thiophen-2-ylacetate
CID 7798766
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate
CID 2516751
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 51478032
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2437550
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 55374936
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] furan-2-carboxylate
CID 2386762
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623566
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)propanoate
CID 55484876
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 5003205
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7774223

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate (CID 4266823) is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate is CC(OC(=O)c1cccs1)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
The InChIKey is BGPGQOOZMSZZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO3S/c1-8(20-14(19)12-3-2-6-21-12)13(18)17-11-5-4-9(15)7-10(11)16/h2-8H,1H3,(H,17,18).
What are the key properties of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate has a molecular weight of 344.22 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 4266823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).