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

C17H22N2O6S — CID 41002398

IUPACethyl (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@H]1CS[C@@H](CC(=O)Nc2cc(OC)ccc2OC)C(=O)N1
InChIInChI=1S/C17H22N2O6S/c1-4-25-17(22)12-9-26-14(16(21)19-12)8-15(20)18-11-7-10(23-2)5-6-13(11)24-3/h5-7,12,14H,4,8-9H2,1-3H3,(H,18,20)(H,19,21)/t12-,14+/m1/s1
InChIKeyVSXHDYJTBXPSMN-OCCSQVGLSA-N
MW382.44 g/mol
LogP1.20
Rot. Bonds7

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

ethyl (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate (PubChem CID 41002398) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is ethyl (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
PubChem CID41002398
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Nameethyl (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@H]1CS[C@@H](CC(=O)Nc2cc(OC)ccc2OC)C(=O)N1
InChIInChI=1S/C17H22N2O6S/c1-4-25-17(22)12-9-26-14(16(21)19-12)8-15(20)18-11-7-10(23-2)5-6-13(11)24-3/h5-7,12,14H,4,8-9H2,1-3H3,(H,18,20)(H,19,21)/t12-,14+/m1/s1
InChIKeyVSXHDYJTBXPSMN-OCCSQVGLSA-N
XLogP1.20
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101880
ethyl (3S,6S)-6-[2-(2-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41475391
ethyl 6-[2-(3-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 16584929
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 (3R,6S)-5-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]thiomorpholine-3-carboxylate
CID 41475418
ethyl (3R,6S)-6-[2-(3,5-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41287011
ethyl (3S,6S)-6-[2-(2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41475439
ethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate
CID 12866654
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
(3S,6S)-6-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 41002234

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The IUPAC name of ethyl (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate (CID 41002398) is ethyl (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The canonical SMILES for ethyl (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate is CCOC(=O)[C@H]1CS[C@@H](CC(=O)Nc2cc(OC)ccc2OC)C(=O)N1.
What is the InChIKey of ethyl (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The InChIKey is VSXHDYJTBXPSMN-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-4-25-17(22)12-9-26-14(16(21)19-12)8-15(20)18-11-7-10(23-2)5-6-13(11)24-3/h5-7,12,14H,4,8-9H2,1-3H3,(H,18,20)(H,19,21)/t12-,14+/m1/s1.
What are the key properties of ethyl (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
ethyl (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate is sourced from PubChem (CID 41002398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).