ethyl 6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate

C15H18N2O4S — CID 2737859

IUPACethyl 6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSC(CC(=O)Nc2ccccc2)C(=O)N1
InChIInChI=1S/C15H18N2O4S/c1-2-21-15(20)11-9-22-12(14(19)17-11)8-13(18)16-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3,(H,16,18)(H,17,19)
InChIKeyQUOVFDCGGVVBMP-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.18
Rot. Bonds5

About ethyl 6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate

ethyl 6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate (PubChem CID 2737859) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is ethyl 6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate
PubChem CID2737859
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Nameethyl 6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSC(CC(=O)Nc2ccccc2)C(=O)N1
InChIInChI=1S/C15H18N2O4S/c1-2-21-15(20)11-9-22-12(14(19)17-11)8-13(18)16-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3,(H,16,18)(H,17,19)
InChIKeyQUOVFDCGGVVBMP-UHFFFAOYSA-N
XLogP1.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.18
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
Dimethyl 3-[2-(4-phenylpiperazino)acetyl]-1,3-thiazolane-2,4-dicarboxylate
CID 4311186
2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-N-phenylacetamide
CID 535662
ethyl N-[(4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetyl]glycinate
CID 3243660
2-(3-oxothiomorpholin-2-yl)-N-phenylacetamide
CID 2992082
Butanoic acid, 4-oxo-4-(phenylamino)-, compd. with morpholine (1:1)
CID 60578
2-(diphenylamino)-2-oxoethyl N-acetylmethioninate
CID 2909374
(2-Anilino-2-oxoethyl) 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 9112198
(2R)-2-acetamido-3-(phenylcarbamoylsulfanyl)propanoic acid
CID 53317396
2-(Acetylcysteine)-N-isopropylacetanilide
CID 162857
Ethyl 6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-3-thiomorpholinecarboxylate
CID 574236

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate?
The IUPAC name of ethyl 6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate (CID 2737859) is ethyl 6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate is CCOC(=O)C1CSC(CC(=O)Nc2ccccc2)C(=O)N1.
What is the InChIKey of ethyl 6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate?
The InChIKey is QUOVFDCGGVVBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-2-21-15(20)11-9-22-12(14(19)17-11)8-13(18)16-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3,(H,16,18)(H,17,19).
What are the key properties of ethyl 6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate?
ethyl 6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate has a molecular weight of 322.39 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-anilino-2-oxoethyl)-5-oxothiomorpholine-3-carboxylate is sourced from PubChem (CID 2737859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).