methyl 4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxylate

C16H15FN2O4S — CID 166356090

IUPACmethyl 4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(CC(=O)NC(C(N)=O)c2ccc(F)cc2)cs1
InChIInChI=1S/C16H15FN2O4S/c1-23-16(22)12-6-9(8-24-12)7-13(20)19-14(15(18)21)10-2-4-11(17)5-3-10/h2-6,8,14H,7H2,1H3,(H2,18,21)(H,19,20)
InChIKeyQBRMJJZWILTKFB-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.56
Rot. Bonds6

About methyl 4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxylate

methyl 4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxylate (PubChem CID 166356090) has the molecular formula C16H15FN2O4S and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl 4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxylate
PubChem CID166356090
Molecular FormulaC16H15FN2O4S
Molecular Weight350.37 g/mol
Exact Mass350.07
IUPAC Namemethyl 4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(CC(=O)NC(C(N)=O)c2ccc(F)cc2)cs1
InChIInChI=1S/C16H15FN2O4S/c1-23-16(22)12-6-9(8-24-12)7-13(20)19-14(15(18)21)10-2-4-11(17)5-3-10/h2-6,8,14H,7H2,1H3,(H2,18,21)(H,19,20)
InChIKeyQBRMJJZWILTKFB-UHFFFAOYSA-N
XLogP1.56
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxylate (CID 166356090) is methyl 4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxylate is COC(=O)c1cc(CC(=O)NC(C(N)=O)c2ccc(F)cc2)cs1.
What is the InChIKey of methyl 4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxylate?
The InChIKey is QBRMJJZWILTKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O4S/c1-23-16(22)12-6-9(8-24-12)7-13(20)19-14(15(18)21)10-2-4-11(17)5-3-10/h2-6,8,14H,7H2,1H3,(H2,18,21)(H,19,20).
What are the key properties of methyl 4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxylate?
methyl 4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxylate is sourced from PubChem (CID 166356090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).