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

C23H23NO4S2 — CID 170962043

IUPACtert-butyl 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C23H23NO4S2/c1-23(2,3)28-18(25)14-15-24-21(26)19(29-16-10-6-4-7-11-16)20(22(24)27)30-17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3
InChIKeyQYERRTDBSLZNPV-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.88
Rot. Bonds7

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

tert-butyl 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoate (PubChem CID 170962043) has the molecular formula C23H23NO4S2 and a molecular weight of 441.57 g/mol. Its IUPAC name is tert-butyl 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoate
PubChem CID170962043
Molecular FormulaC23H23NO4S2
Molecular Weight441.57 g/mol
Exact Mass441.11
IUPAC Nametert-butyl 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C23H23NO4S2/c1-23(2,3)28-18(25)14-15-24-21(26)19(29-16-10-6-4-7-11-16)20(22(24)27)30-17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3
InChIKeyQYERRTDBSLZNPV-UHFFFAOYSA-N
XLogP4.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate
CID 176986802
1-[2-(3-oxobutoxy)ethyl]-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione
CID 178178341
tert-butyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]propanoate
CID 134839808
tert-butyl 3-(3-methyl-2-oxo-4H-quinazolin-1-yl)propanoate
CID 116662774
tert-butyl 3-(7-methyl-2,3-dioxoindol-1-yl)propanoate
CID 116662664
[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 155179926
tert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate
CID 134509436
tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 115597534
tert-butyl 3-oxo-3-phenylsulfanylpropanoate
CID 12732828
tert-butyl 3-(4-oxo-1-pyridinyl)propanoate
CID 116662692
tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate
CID 139517006
tert-butyl 3-(2-phenylsulfanylethylamino)propanoate
CID 103240872

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoate?
The IUPAC name of tert-butyl 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoate (CID 170962043) is tert-butyl 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoate is CC(C)(C)OC(=O)CCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O.
What is the InChIKey of tert-butyl 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoate?
The InChIKey is QYERRTDBSLZNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S2/c1-23(2,3)28-18(25)14-15-24-21(26)19(29-16-10-6-4-7-11-16)20(22(24)27)30-17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3.
What are the key properties of tert-butyl 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoate?
tert-butyl 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoate has a molecular weight of 441.57 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoate is sourced from PubChem (CID 170962043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).