ethyl 6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate

C15H17FN2O4S — CID 574236

IUPACethyl 6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSC(CC(=O)Nc2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C15H17FN2O4S/c1-2-22-15(21)11-8-23-12(14(20)18-11)7-13(19)17-10-5-3-9(16)4-6-10/h3-6,11-12H,2,7-8H2,1H3,(H,17,19)(H,18,20)
InChIKeyHIQXQJGCBWKRFC-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.32
Rot. Bonds5

About ethyl 6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate

ethyl 6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate (PubChem CID 574236) has the molecular formula C15H17FN2O4S and a molecular weight of 340.38 g/mol. Its IUPAC name is ethyl 6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
PubChem CID574236
Molecular FormulaC15H17FN2O4S
Molecular Weight340.38 g/mol
Exact Mass340.09
IUPAC Nameethyl 6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSC(CC(=O)Nc2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C15H17FN2O4S/c1-2-22-15(21)11-8-23-12(14(20)18-11)7-13(19)17-10-5-3-9(16)4-6-10/h3-6,11-12H,2,7-8H2,1H3,(H,17,19)(H,18,20)
InChIKeyHIQXQJGCBWKRFC-UHFFFAOYSA-N
XLogP1.32
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 6-{2-[(4-chlorophenyl)amino]-2-oxoethyl}-5-oxothiomorpholine-3-carboxylate
CID 581637
Ethyl 6-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 2936978
(2R)-2-acetamido-3-[(4-fluorophenyl)carbamoylsulfanyl]propanoic acid
CID 53324468
2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-N-phenylacetamide
CID 535662
N-(4-fluorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
CID 3160694
2-(diphenylamino)-2-oxoethyl N-acetylmethioninate
CID 2909374
(2R)-2-acetamido-3-[(2-fluorophenyl)carbamoylsulfanyl]propanoic acid
CID 53326547
2-(Acetylcysteine)-N-isopropylacetanilide
CID 162857
Ethyl 5-oxo-6-[2-oxo-2-(phenylamino)ethyl]thiomorpholine-3-carboxylate
CID 2737859
2-(2-Amino-3-oxo-propylsulfanyl)-N-(4-fluoro-phenyl)-N-isopropyl-acetamide
CID 5288232
Homocysteinylpropachlor
CID 132419
methyl (3R,6R)-6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate
CID 7463464

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The IUPAC name of ethyl 6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate (CID 574236) is ethyl 6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate is CCOC(=O)C1CSC(CC(=O)Nc2ccc(F)cc2)C(=O)N1.
What is the InChIKey of ethyl 6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The InChIKey is HIQXQJGCBWKRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O4S/c1-2-22-15(21)11-8-23-12(14(20)18-11)7-13(19)17-10-5-3-9(16)4-6-10/h3-6,11-12H,2,7-8H2,1H3,(H,17,19)(H,18,20).
What are the key properties of ethyl 6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
ethyl 6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate is sourced from PubChem (CID 574236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).