[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

C16H16FNO3S — CID 2502401

IUPAC[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO3S/c1-10-7-8-22-15(10)16(20)21-9-14(19)18-11(2)12-3-5-13(17)6-4-12/h3-8,11H,9H2,1-2H3,(H,18,19)/t11-/m1/s1
InChIKeyYJMVMWXDBDLADN-LLVKDONJSA-N
MW321.37 g/mol
LogP3.23
Rot. Bonds5

About [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 2502401) has the molecular formula C16H16FNO3S and a molecular weight of 321.37 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID2502401
Molecular FormulaC16H16FNO3S
Molecular Weight321.37 g/mol
Exact Mass321.08
IUPAC Name[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO3S/c1-10-7-8-22-15(10)16(20)21-9-14(19)18-11(2)12-3-5-13(17)6-4-12/h3-8,11H,9H2,1-2H3,(H,18,19)/t11-/m1/s1
InChIKeyYJMVMWXDBDLADN-LLVKDONJSA-N
XLogP3.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 2502401) is [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)N[C@H](C)c1ccc(F)cc1.
What is the InChIKey of [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is YJMVMWXDBDLADN-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16FNO3S/c1-10-7-8-22-15(10)16(20)21-9-14(19)18-11(2)12-3-5-13(17)6-4-12/h3-8,11H,9H2,1-2H3,(H,18,19)/t11-/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 321.37 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2502401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).