[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate

C16H15F2NO3S — CID 7837854

IUPAC[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)N[C@@H](C)c2ccc(F)cc2F)s1
InChIInChI=1S/C16H15F2NO3S/c1-9-3-6-14(23-9)16(21)22-8-15(20)19-10(2)12-5-4-11(17)7-13(12)18/h3-7,10H,8H2,1-2H3,(H,19,20)/t10-/m0/s1
InChIKeyFDDMCNDXAJWXRJ-JTQLQIEISA-N
MW339.36 g/mol
LogP3.37
Rot. Bonds5

About [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate

[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate (PubChem CID 7837854) has the molecular formula C16H15F2NO3S and a molecular weight of 339.36 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
PubChem CID7837854
Molecular FormulaC16H15F2NO3S
Molecular Weight339.36 g/mol
Exact Mass339.07
IUPAC Name[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)N[C@@H](C)c2ccc(F)cc2F)s1
InChIInChI=1S/C16H15F2NO3S/c1-9-3-6-14(23-9)16(21)22-8-15(20)19-10(2)12-5-4-11(17)7-13(12)18/h3-7,10H,8H2,1-2H3,(H,19,20)/t10-/m0/s1
InChIKeyFDDMCNDXAJWXRJ-JTQLQIEISA-N
XLogP3.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate (CID 7837854) is [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)OCC(=O)N[C@@H](C)c2ccc(F)cc2F)s1.
What is the InChIKey of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The InChIKey is FDDMCNDXAJWXRJ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15F2NO3S/c1-9-3-6-14(23-9)16(21)22-8-15(20)19-10(2)12-5-4-11(17)7-13(12)18/h3-7,10H,8H2,1-2H3,(H,19,20)/t10-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate has a molecular weight of 339.36 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 7837854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).