ethyl (3R,6S)-6-[2-(3,5-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate

C15H16Cl2N2O4S — CID 41287011

IUPACethyl (3R,6S)-6-[2-(3,5-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CS[C@@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)C(=O)N1
InChIInChI=1S/C15H16Cl2N2O4S/c1-2-23-15(22)11-7-24-12(14(21)19-11)6-13(20)18-10-4-8(16)3-9(17)5-10/h3-5,11-12H,2,6-7H2,1H3,(H,18,20)(H,19,21)/t11-,12-/m0/s1
InChIKeyULXQDMXFYYUDKO-RYUDHWBXSA-N
MW391.28 g/mol
LogP2.49
Rot. Bonds5

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

ethyl (3R,6S)-6-[2-(3,5-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate (PubChem CID 41287011) has the molecular formula C15H16Cl2N2O4S and a molecular weight of 391.28 g/mol. Its IUPAC name is ethyl (3R,6S)-6-[2-(3,5-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,6S)-6-[2-(3,5-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
PubChem CID41287011
Molecular FormulaC15H16Cl2N2O4S
Molecular Weight391.28 g/mol
Exact Mass390.02
IUPAC Nameethyl (3R,6S)-6-[2-(3,5-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CS[C@@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)C(=O)N1
InChIInChI=1S/C15H16Cl2N2O4S/c1-2-23-15(22)11-7-24-12(14(21)19-11)6-13(20)18-10-4-8(16)3-9(17)5-10/h3-5,11-12H,2,6-7H2,1H3,(H,18,20)(H,19,21)/t11-,12-/m0/s1
InChIKeyULXQDMXFYYUDKO-RYUDHWBXSA-N
XLogP2.49
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.28
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S,6S)-6-[2-(3-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281841
ethyl (3S,6R)-6-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41286986
ethyl 6-[2-(2,5-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 17190509
ethyl (3R,6R)-6-[2-(4-acetamidoanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41475275
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 (3S,6R)-6-[2-(3-methylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281835
ethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281827
ethyl 6-[2-(3-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 16584929
ethyl (3S,6R)-6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281831
ethyl (3S,6R)-6-[2-(4-butoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41475292
ethyl (3S,6S)-6-[2-(2-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41475391

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,6S)-6-[2-(3,5-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The IUPAC name of ethyl (3R,6S)-6-[2-(3,5-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate (CID 41287011) is ethyl (3R,6S)-6-[2-(3,5-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl (3R,6S)-6-[2-(3,5-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The canonical SMILES for ethyl (3R,6S)-6-[2-(3,5-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate is CCOC(=O)[C@@H]1CS[C@@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)C(=O)N1.
What is the InChIKey of ethyl (3R,6S)-6-[2-(3,5-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The InChIKey is ULXQDMXFYYUDKO-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H16Cl2N2O4S/c1-2-23-15(22)11-7-24-12(14(21)19-11)6-13(20)18-10-4-8(16)3-9(17)5-10/h3-5,11-12H,2,6-7H2,1H3,(H,18,20)(H,19,21)/t11-,12-/m0/s1.
What are the key properties of ethyl (3R,6S)-6-[2-(3,5-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
ethyl (3R,6S)-6-[2-(3,5-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate has a molecular weight of 391.28 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,6S)-6-[2-(3,5-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate is sourced from PubChem (CID 41287011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).