[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

C19H19F2NO4S — CID 8741178

IUPAC[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)O[C@H](C)C(=O)Nc2c(F)cccc2F)c(C)s1
InChIInChI=1S/C19H19F2NO4S/c1-10-9-13(12(3)27-10)16(23)7-8-17(24)26-11(2)19(25)22-18-14(20)5-4-6-15(18)21/h4-6,9,11H,7-8H2,1-3H3,(H,22,25)/t11-/m1/s1
InChIKeyMKCJDWRRBDNTSA-LLVKDONJSA-N
MW395.43 g/mol
LogP4.18
Rot. Bonds7

About [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (PubChem CID 8741178) has the molecular formula C19H19F2NO4S and a molecular weight of 395.43 g/mol. Its IUPAC name is [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
PubChem CID8741178
Molecular FormulaC19H19F2NO4S
Molecular Weight395.43 g/mol
Exact Mass395.10
IUPAC Name[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)O[C@H](C)C(=O)Nc2c(F)cccc2F)c(C)s1
InChIInChI=1S/C19H19F2NO4S/c1-10-9-13(12(3)27-10)16(23)7-8-17(24)26-11(2)19(25)22-18-14(20)5-4-6-15(18)21/h4-6,9,11H,7-8H2,1-3H3,(H,22,25)/t11-/m1/s1
InChIKeyMKCJDWRRBDNTSA-LLVKDONJSA-N
XLogP4.18
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399958
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399903
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 8741151
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399935
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 46622273
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885457
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7524425
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 55424867
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061418
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 9457911
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 9309259
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7400010

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The IUPAC name of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (CID 8741178) is [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.
What is the SMILES notation for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The canonical SMILES for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is Cc1cc(C(=O)CCC(=O)O[C@H](C)C(=O)Nc2c(F)cccc2F)c(C)s1.
What is the InChIKey of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The InChIKey is MKCJDWRRBDNTSA-LLVKDONJSA-N. The full InChI is InChI=1S/C19H19F2NO4S/c1-10-9-13(12(3)27-10)16(23)7-8-17(24)26-11(2)19(25)22-18-14(20)5-4-6-15(18)21/h4-6,9,11H,7-8H2,1-3H3,(H,22,25)/t11-/m1/s1.
What are the key properties of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate has a molecular weight of 395.43 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is sourced from PubChem (CID 8741178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).