[(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate

C19H13Cl2NO3S — CID 7759895

IUPAC[(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate
SMILESO=C(O[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)c1cccs1
InChIInChI=1S/C19H13Cl2NO3S/c20-13-9-14(21)11-15(10-13)22-18(23)17(12-5-2-1-3-6-12)25-19(24)16-7-4-8-26-16/h1-11,17H,(H,22,23)/t17-/m0/s1
InChIKeyILPCHAQSPWTPLC-KRWDZBQOSA-N
MW406.29 g/mol
LogP5.59
Rot. Bonds5

About [(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate

[(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate (PubChem CID 7759895) has the molecular formula C19H13Cl2NO3S and a molecular weight of 406.29 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate
PubChem CID7759895
Molecular FormulaC19H13Cl2NO3S
Molecular Weight406.29 g/mol
Exact Mass405.00
IUPAC Name[(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate
SMILESO=C(O[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)c1cccs1
InChIInChI=1S/C19H13Cl2NO3S/c20-13-9-14(21)11-15(10-13)22-18(23)17(12-5-2-1-3-6-12)25-19(24)16-7-4-8-26-16/h1-11,17H,(H,22,23)/t17-/m0/s1
InChIKeyILPCHAQSPWTPLC-KRWDZBQOSA-N
XLogP5.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.29
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-tert-butylbenzoate
CID 2467611
(2-oxo-1-phenylpropyl) thiophene-2-carboxylate
CID 134968020
[(1S)-2-oxo-1,2-diphenylethyl] thiophene-2-carboxylate
CID 849635
[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate
CID 654711
[(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate
CID 25361943
[(1S)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] thiophene-2-carboxylate
CID 51686573
[(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 2-(4-phenylphenyl)acetate
CID 2339067
[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 4038546
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonylamino)acetate
CID 41259386
[(1S)-1-(4-chlorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl] thiophene-2-carboxylate
CID 1470232
[1-(4-chlorophenyl)-2-(furan-2-ylmethylamino)-2-oxoethyl] thiophene-2-carboxylate
CID 3220319
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7799598

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate?
The IUPAC name of [(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate (CID 7759895) is [(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate.
What is the SMILES notation for [(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate?
The canonical SMILES for [(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate is O=C(O[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)c1cccs1.
What is the InChIKey of [(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate?
The InChIKey is ILPCHAQSPWTPLC-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H13Cl2NO3S/c20-13-9-14(21)11-15(10-13)22-18(23)17(12-5-2-1-3-6-12)25-19(24)16-7-4-8-26-16/h1-11,17H,(H,22,23)/t17-/m0/s1.
What are the key properties of [(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate?
[(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate has a molecular weight of 406.29 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate is sourced from PubChem (CID 7759895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).