[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate

C21H16Cl2N2O4S — CID 55374936

IUPAC[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
SMILESCC(OC(=O)c1ccc(NC(=O)c2cccs2)cc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H16Cl2N2O4S/c1-12(19(26)25-17-11-14(22)6-9-16(17)23)29-21(28)13-4-7-15(8-5-13)24-20(27)18-3-2-10-30-18/h2-12H,1H3,(H,24,27)(H,25,26)
InChIKeyRNYJJRLQGDSKLY-UHFFFAOYSA-N
MW463.34 g/mol
LogP5.49
Rot. Bonds6

About [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate (PubChem CID 55374936) has the molecular formula C21H16Cl2N2O4S and a molecular weight of 463.34 g/mol. Its IUPAC name is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
PubChem CID55374936
Molecular FormulaC21H16Cl2N2O4S
Molecular Weight463.34 g/mol
Exact Mass462.02
IUPAC Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
SMILESCC(OC(=O)c1ccc(NC(=O)c2cccs2)cc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H16Cl2N2O4S/c1-12(19(26)25-17-11-14(22)6-9-16(17)23)29-21(28)13-4-7-15(8-5-13)24-20(27)18-3-2-10-30-18/h2-12H,1H3,(H,24,27)(H,25,26)
InChIKeyRNYJJRLQGDSKLY-UHFFFAOYSA-N
XLogP5.49
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.34
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 27965444
propan-2-yl 4-(thiophene-2-carbonylamino)benzoate
CID 718334
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 43029169
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 4266823
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2626127
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 8534023
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 46815289
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906129
N-[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 23101325
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate
CID 40985004
methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzoate
CID 5341379
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 2527012

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate (CID 55374936) is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate is CC(OC(=O)c1ccc(NC(=O)c2cccs2)cc1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate?
The InChIKey is RNYJJRLQGDSKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O4S/c1-12(19(26)25-17-11-14(22)6-9-16(17)23)29-21(28)13-4-7-15(8-5-13)24-20(27)18-3-2-10-30-18/h2-12H,1H3,(H,24,27)(H,25,26).
What are the key properties of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate?
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate has a molecular weight of 463.34 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 55374936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).