tert-butyl 2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]acetate

C22H21NO4S2 — CID 138501582

IUPACtert-butyl 2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C22H21NO4S2/c1-22(2,3)27-17(24)14-23-20(25)18(28-15-10-6-4-7-11-15)19(21(23)26)29-16-12-8-5-9-13-16/h4-13H,14H2,1-3H3
InChIKeyDJKGFXYGFNYIDA-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.49
Rot. Bonds6

About tert-butyl 2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]acetate

tert-butyl 2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]acetate (PubChem CID 138501582) has the molecular formula C22H21NO4S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is tert-butyl 2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]acetate
PubChem CID138501582
Molecular FormulaC22H21NO4S2
Molecular Weight427.55 g/mol
Exact Mass427.09
IUPAC Nametert-butyl 2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C22H21NO4S2/c1-22(2,3)27-17(24)14-23-20(25)18(28-15-10-6-4-7-11-15)19(21(23)26)29-16-12-8-5-9-13-16/h4-13H,14H2,1-3H3
InChIKeyDJKGFXYGFNYIDA-UHFFFAOYSA-N
XLogP4.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]acetate (CID 138501582) is tert-butyl 2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]acetate is CC(C)(C)OC(=O)CN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O.
What is the InChIKey of tert-butyl 2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]acetate?
The InChIKey is DJKGFXYGFNYIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S2/c1-22(2,3)27-17(24)14-23-20(25)18(28-15-10-6-4-7-11-15)19(21(23)26)29-16-12-8-5-9-13-16/h4-13H,14H2,1-3H3.
What are the key properties of tert-butyl 2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]acetate?
tert-butyl 2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]acetate has a molecular weight of 427.55 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]acetate is sourced from PubChem (CID 138501582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).