[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

C18H17Cl2NO4S — CID 7523971

IUPAC[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)O[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)s1
InChIInChI=1S/C18H17Cl2NO4S/c1-10-3-5-16(26-10)15(22)4-6-17(23)25-11(2)18(24)21-14-8-12(19)7-13(20)9-14/h3,5,7-9,11H,4,6H2,1-2H3,(H,21,24)/t11-/m1/s1
InChIKeyLNUPELCJLGTXLS-LLVKDONJSA-N
MW414.31 g/mol
LogP4.90
Rot. Bonds7

About [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (PubChem CID 7523971) has the molecular formula C18H17Cl2NO4S and a molecular weight of 414.31 g/mol. Its IUPAC name is [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
PubChem CID7523971
Molecular FormulaC18H17Cl2NO4S
Molecular Weight414.31 g/mol
Exact Mass413.03
IUPAC Name[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)O[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)s1
InChIInChI=1S/C18H17Cl2NO4S/c1-10-3-5-16(26-10)15(22)4-6-17(23)25-11(2)18(24)21-14-8-12(19)7-13(20)9-14/h3,5,7-9,11H,4,6H2,1-2H3,(H,21,24)/t11-/m1/s1
InChIKeyLNUPELCJLGTXLS-LLVKDONJSA-N
XLogP4.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523958
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7524425
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8940488
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 42918457
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7524490
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 9001957
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8940525
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] propanoate
CID 7860279
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2548709
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502856
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7524439
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2083836

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (CID 7523971) is [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)O[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)s1.
What is the InChIKey of [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The InChIKey is LNUPELCJLGTXLS-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17Cl2NO4S/c1-10-3-5-16(26-10)15(22)4-6-17(23)25-11(2)18(24)21-14-8-12(19)7-13(20)9-14/h3,5,7-9,11H,4,6H2,1-2H3,(H,21,24)/t11-/m1/s1.
What are the key properties of [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate has a molecular weight of 414.31 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 7523971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).