[2-(2,6-dichloroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate

C22H18Cl2N2O4S — CID 2358443

IUPAC[2-(2,6-dichloroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
SMILESO=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C22H18Cl2N2O4S/c23-15-8-4-9-16(24)20(15)26-19(27)13-30-22(29)17(12-14-6-2-1-3-7-14)25-21(28)18-10-5-11-31-18/h1-11,17H,12-13H2,(H,25,28)(H,26,27)/t17-/m0/s1
InChIKeyFFEWWONGQAZICU-KRWDZBQOSA-N
MW477.37 g/mol
LogP4.58
Rot. Bonds8

About [2-(2,6-dichloroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate

[2-(2,6-dichloroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate (PubChem CID 2358443) has the molecular formula C22H18Cl2N2O4S and a molecular weight of 477.37 g/mol. Its IUPAC name is [2-(2,6-dichloroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-(2,6-dichloroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
PubChem CID2358443
Molecular FormulaC22H18Cl2N2O4S
Molecular Weight477.37 g/mol
Exact Mass476.04
IUPAC Name[2-(2,6-dichloroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
SMILESO=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C22H18Cl2N2O4S/c23-15-8-4-9-16(24)20(15)26-19(27)13-30-22(29)17(12-14-6-2-1-3-7-14)25-21(28)18-10-5-11-31-18/h1-11,17H,12-13H2,(H,25,28)(H,26,27)/t17-/m0/s1
InChIKeyFFEWWONGQAZICU-KRWDZBQOSA-N
XLogP4.58
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate (CID 2358443) is [2-(2,6-dichloroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for [2-(2,6-dichloroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for [2-(2,6-dichloroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate is O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)Nc1c(Cl)cccc1Cl.
What is the InChIKey of [2-(2,6-dichloroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The InChIKey is FFEWWONGQAZICU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H18Cl2N2O4S/c23-15-8-4-9-16(24)20(15)26-19(27)13-30-22(29)17(12-14-6-2-1-3-7-14)25-21(28)18-10-5-11-31-18/h1-11,17H,12-13H2,(H,25,28)(H,26,27)/t17-/m0/s1.
What are the key properties of [2-(2,6-dichloroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
[2-(2,6-dichloroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate has a molecular weight of 477.37 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 2358443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).