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

C25H27NO5S2 — CID 170961925

IUPACtert-butyl 3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C25H27NO5S2/c1-25(2,3)31-20(27)14-16-30-17-15-26-23(28)21(32-18-10-6-4-7-11-18)22(24(26)29)33-19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3
InChIKeyKMQCKQXJYHPWFD-UHFFFAOYSA-N
MW485.63 g/mol
LogP4.90
Rot. Bonds10

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

tert-butyl 3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoate (PubChem CID 170961925) has the molecular formula C25H27NO5S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is tert-butyl 3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoate
PubChem CID170961925
Molecular FormulaC25H27NO5S2
Molecular Weight485.63 g/mol
Exact Mass485.13
IUPAC Nametert-butyl 3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C25H27NO5S2/c1-25(2,3)31-20(27)14-16-30-17-15-26-23(28)21(32-18-10-6-4-7-11-18)22(24(26)29)33-19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3
InChIKeyKMQCKQXJYHPWFD-UHFFFAOYSA-N
XLogP4.90
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoate (CID 170961925) is tert-butyl 3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O.
What is the InChIKey of tert-butyl 3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoate?
The InChIKey is KMQCKQXJYHPWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5S2/c1-25(2,3)31-20(27)14-16-30-17-15-26-23(28)21(32-18-10-6-4-7-11-18)22(24(26)29)33-19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoate?
tert-butyl 3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoate has a molecular weight of 485.63 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoate is sourced from PubChem (CID 170961925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).