ethyl (3R,6R)-6-[2-(4-acetamidoanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate

C17H21N3O5S — CID 41475275

IUPACethyl (3R,6R)-6-[2-(4-acetamidoanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CS[C@H](CC(=O)Nc2ccc(NC(C)=O)cc2)C(=O)N1
InChIInChI=1S/C17H21N3O5S/c1-3-25-17(24)13-9-26-14(16(23)20-13)8-15(22)19-12-6-4-11(5-7-12)18-10(2)21/h4-7,13-14H,3,8-9H2,1-2H3,(H,18,21)(H,19,22)(H,20,23)/t13-,14+/m0/s1
InChIKeySUYLOVDGPVVYHL-UONOGXRCSA-N
MW379.44 g/mol
LogP1.14
Rot. Bonds6

About ethyl (3R,6R)-6-[2-(4-acetamidoanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate

ethyl (3R,6R)-6-[2-(4-acetamidoanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate (PubChem CID 41475275) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is ethyl (3R,6R)-6-[2-(4-acetamidoanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,6R)-6-[2-(4-acetamidoanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
PubChem CID41475275
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Nameethyl (3R,6R)-6-[2-(4-acetamidoanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CS[C@H](CC(=O)Nc2ccc(NC(C)=O)cc2)C(=O)N1
InChIInChI=1S/C17H21N3O5S/c1-3-25-17(24)13-9-26-14(16(23)20-13)8-15(22)19-12-6-4-11(5-7-12)18-10(2)21/h4-7,13-14H,3,8-9H2,1-2H3,(H,18,21)(H,19,22)(H,20,23)/t13-,14+/m0/s1
InChIKeySUYLOVDGPVVYHL-UONOGXRCSA-N
XLogP1.14
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3S,6S)-6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 40557757
ethyl (3R,6R)-6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 40557721
ethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281827
ethyl (3S,6R)-6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281831
ethyl (3S,6R)-6-[2-(3-methylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281835
ethyl (3S,6R)-6-[2-(4-butoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41475292
ethyl (3R,6S)-6-[2-(3,5-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41287011
ethyl (3S,6R)-6-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41286986
ethyl (3S,6S)-6-[2-(3-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281841
ethyl 6-[2-(3-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 16584929
ethyl (3S,6S)-6-[2-(2-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41475391
ethyl (3R,6S)-5-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]thiomorpholine-3-carboxylate
CID 41475418

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,6R)-6-[2-(4-acetamidoanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The IUPAC name of ethyl (3R,6R)-6-[2-(4-acetamidoanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate (CID 41475275) is ethyl (3R,6R)-6-[2-(4-acetamidoanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl (3R,6R)-6-[2-(4-acetamidoanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The canonical SMILES for ethyl (3R,6R)-6-[2-(4-acetamidoanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate is CCOC(=O)[C@@H]1CS[C@H](CC(=O)Nc2ccc(NC(C)=O)cc2)C(=O)N1.
What is the InChIKey of ethyl (3R,6R)-6-[2-(4-acetamidoanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The InChIKey is SUYLOVDGPVVYHL-UONOGXRCSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-3-25-17(24)13-9-26-14(16(23)20-13)8-15(22)19-12-6-4-11(5-7-12)18-10(2)21/h4-7,13-14H,3,8-9H2,1-2H3,(H,18,21)(H,19,22)(H,20,23)/t13-,14+/m0/s1.
What are the key properties of ethyl (3R,6R)-6-[2-(4-acetamidoanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
ethyl (3R,6R)-6-[2-(4-acetamidoanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate has a molecular weight of 379.44 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,6R)-6-[2-(4-acetamidoanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate is sourced from PubChem (CID 41475275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).