S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-(4-methoxyphenyl)-3-oxopropanethioate

C20H25NO5S — CID 101452678

IUPACS-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-(4-methoxyphenyl)-3-oxopropanethioate
SMILESCCN1C(=O)C[C@@H](C(C(=O)SC(C)(C)C)C(=O)c2ccc(OC)cc2)C1=O
InChIInChI=1S/C20H25NO5S/c1-6-21-15(22)11-14(18(21)24)16(19(25)27-20(2,3)4)17(23)12-7-9-13(26-5)10-8-12/h7-10,14,16H,6,11H2,1-5H3/t14-,16?/m0/s1
InChIKeyUYCCPCFAXGIYCZ-LBAUFKAWSA-N
MW391.49 g/mol
LogP2.95
Rot. Bonds6

About S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-(4-methoxyphenyl)-3-oxopropanethioate

S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-(4-methoxyphenyl)-3-oxopropanethioate (PubChem CID 101452678) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-(4-methoxyphenyl)-3-oxopropanethioate.

Molecular Properties

Compound NameS-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-(4-methoxyphenyl)-3-oxopropanethioate
PubChem CID101452678
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC NameS-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-(4-methoxyphenyl)-3-oxopropanethioate
SMILESCCN1C(=O)C[C@@H](C(C(=O)SC(C)(C)C)C(=O)c2ccc(OC)cc2)C1=O
InChIInChI=1S/C20H25NO5S/c1-6-21-15(22)11-14(18(21)24)16(19(25)27-20(2,3)4)17(23)12-7-9-13(26-5)10-8-12/h7-10,14,16H,6,11H2,1-5H3/t14-,16?/m0/s1
InChIKeyUYCCPCFAXGIYCZ-LBAUFKAWSA-N
XLogP2.95
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxobutanethioate
CID 101452677
methyl 3-(4-chlorophenyl)-2-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate
CID 139260088
(3R)-3-[1-(4-methoxyphenyl)-1,3-dioxobutan-2-yl]-1-methylpyrrolidine-2,5-dione
CID 139260105
3-(4-methoxybenzoyl)-1-methylpyrrolidine-2,5-dione
CID 13167574
S-tert-butyl (2S,3R)-5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanethioate
CID 10980211
(3S)-1-ethyl-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6956177
1-ethyl-3-[2-(4-methoxyphenyl)ethylamino]pyrrolidine-2,5-dione
CID 43636432
2-(4-ethyl-4-methylpiperidin-1-yl)-1-(4-methoxyphenyl)propan-1-one
CID 63158465
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
2,2-diethoxy-1-(4-methoxyphenyl)ethanone
CID 10130946
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 159934991

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-(4-methoxyphenyl)-3-oxopropanethioate?
The IUPAC name of S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-(4-methoxyphenyl)-3-oxopropanethioate (CID 101452678) is S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-(4-methoxyphenyl)-3-oxopropanethioate.
What is the SMILES notation for S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-(4-methoxyphenyl)-3-oxopropanethioate?
The canonical SMILES for S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-(4-methoxyphenyl)-3-oxopropanethioate is CCN1C(=O)C[C@@H](C(C(=O)SC(C)(C)C)C(=O)c2ccc(OC)cc2)C1=O.
What is the InChIKey of S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-(4-methoxyphenyl)-3-oxopropanethioate?
The InChIKey is UYCCPCFAXGIYCZ-LBAUFKAWSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-6-21-15(22)11-14(18(21)24)16(19(25)27-20(2,3)4)17(23)12-7-9-13(26-5)10-8-12/h7-10,14,16H,6,11H2,1-5H3/t14-,16?/m0/s1.
What are the key properties of S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-(4-methoxyphenyl)-3-oxopropanethioate?
S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-(4-methoxyphenyl)-3-oxopropanethioate has a molecular weight of 391.49 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-(4-methoxyphenyl)-3-oxopropanethioate is sourced from PubChem (CID 101452678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).