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

C27H31NO6S2 — CID 170961869

IUPACtert-butyl 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C27H31NO6S2/c1-27(2,3)34-22(29)14-16-32-18-19-33-17-15-28-25(30)23(35-20-10-6-4-7-11-20)24(26(28)31)36-21-12-8-5-9-13-21/h4-13H,14-19H2,1-3H3
InChIKeyCXWYKTACYSTSFX-UHFFFAOYSA-N
MW529.68 g/mol
LogP4.92
Rot. Bonds13

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

tert-butyl 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoate (PubChem CID 170961869) has the molecular formula C27H31NO6S2 and a molecular weight of 529.68 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoate
PubChem CID170961869
Molecular FormulaC27H31NO6S2
Molecular Weight529.68 g/mol
Exact Mass529.16
IUPAC Nametert-butyl 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C27H31NO6S2/c1-27(2,3)34-22(29)14-16-32-18-19-33-17-15-28-25(30)23(35-20-10-6-4-7-11-20)24(26(28)31)36-21-12-8-5-9-13-21/h4-13H,14-19H2,1-3H3
InChIKeyCXWYKTACYSTSFX-UHFFFAOYSA-N
XLogP4.92
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.68
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoate (CID 170961869) is tert-butyl 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCOCCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O.
What is the InChIKey of tert-butyl 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoate?
The InChIKey is CXWYKTACYSTSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO6S2/c1-27(2,3)34-22(29)14-16-32-18-19-33-17-15-28-25(30)23(35-20-10-6-4-7-11-20)24(26(28)31)36-21-12-8-5-9-13-21/h4-13H,14-19H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoate?
tert-butyl 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoate has a molecular weight of 529.68 g/mol, XLogP of 4.92, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 170961869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).