tert-butyl N-(5-iodosulfanylpyrrolo[2,3-b]pyrazin-2-yl)-N-(2-oxoethyl)carbamate;ethane;pyrrolidine

C19H30IN5O3S — CID 171504442

IUPACtert-butyl N-(5-iodosulfanylpyrrolo[2,3-b]pyrazin-2-yl)-N-(2-oxoethyl)carbamate;ethane;pyrrolidine
SMILESC1CCNC1.CC.CC(C)(C)OC(=O)N(CC=O)c1cnc2c(ccn2SI)n1
InChIInChI=1S/C13H15IN4O3S.C4H9N.C2H6/c1-13(2,3)21-12(20)17(6-7-19)10-8-15-11-9(16-10)4-5-18(11)22-14;1-2-4-5-3-1;1-2/h4-5,7-8H,6H2,1-3H3;5H,1-4H2;1-2H3
InChIKeyXBRJKALDZXXZIS-UHFFFAOYSA-N
MW535.45 g/mol
LogP4.61
Rot. Bonds4

About tert-butyl N-(5-iodosulfanylpyrrolo[2,3-b]pyrazin-2-yl)-N-(2-oxoethyl)carbamate;ethane;pyrrolidine

tert-butyl N-(5-iodosulfanylpyrrolo[2,3-b]pyrazin-2-yl)-N-(2-oxoethyl)carbamate;ethane;pyrrolidine (PubChem CID 171504442) has the molecular formula C19H30IN5O3S and a molecular weight of 535.45 g/mol. Its IUPAC name is tert-butyl N-(5-iodosulfanylpyrrolo[2,3-b]pyrazin-2-yl)-N-(2-oxoethyl)carbamate;ethane;pyrrolidine.

Molecular Properties

Compound Nametert-butyl N-(5-iodosulfanylpyrrolo[2,3-b]pyrazin-2-yl)-N-(2-oxoethyl)carbamate;ethane;pyrrolidine
PubChem CID171504442
Molecular FormulaC19H30IN5O3S
Molecular Weight535.45 g/mol
Exact Mass535.11
IUPAC Nametert-butyl N-(5-iodosulfanylpyrrolo[2,3-b]pyrazin-2-yl)-N-(2-oxoethyl)carbamate;ethane;pyrrolidine
SMILESC1CCNC1.CC.CC(C)(C)OC(=O)N(CC=O)c1cnc2c(ccn2SI)n1
InChIInChI=1S/C13H15IN4O3S.C4H9N.C2H6/c1-13(2,3)21-12(20)17(6-7-19)10-8-15-11-9(16-10)4-5-18(11)22-14;1-2-4-5-3-1;1-2/h4-5,7-8H,6H2,1-3H3;5H,1-4H2;1-2H3
InChIKeyXBRJKALDZXXZIS-UHFFFAOYSA-N
XLogP4.61
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.45
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-iodosulfanylpyrrolo[2,3-b]pyrazin-2-yl)-N-(2-oxoethyl)carbamate;ethane;pyrrolidine?
The IUPAC name of tert-butyl N-(5-iodosulfanylpyrrolo[2,3-b]pyrazin-2-yl)-N-(2-oxoethyl)carbamate;ethane;pyrrolidine (CID 171504442) is tert-butyl N-(5-iodosulfanylpyrrolo[2,3-b]pyrazin-2-yl)-N-(2-oxoethyl)carbamate;ethane;pyrrolidine.
What is the SMILES notation for tert-butyl N-(5-iodosulfanylpyrrolo[2,3-b]pyrazin-2-yl)-N-(2-oxoethyl)carbamate;ethane;pyrrolidine?
The canonical SMILES for tert-butyl N-(5-iodosulfanylpyrrolo[2,3-b]pyrazin-2-yl)-N-(2-oxoethyl)carbamate;ethane;pyrrolidine is C1CCNC1.CC.CC(C)(C)OC(=O)N(CC=O)c1cnc2c(ccn2SI)n1.
What is the InChIKey of tert-butyl N-(5-iodosulfanylpyrrolo[2,3-b]pyrazin-2-yl)-N-(2-oxoethyl)carbamate;ethane;pyrrolidine?
The InChIKey is XBRJKALDZXXZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN4O3S.C4H9N.C2H6/c1-13(2,3)21-12(20)17(6-7-19)10-8-15-11-9(16-10)4-5-18(11)22-14;1-2-4-5-3-1;1-2/h4-5,7-8H,6H2,1-3H3;5H,1-4H2;1-2H3.
What are the key properties of tert-butyl N-(5-iodosulfanylpyrrolo[2,3-b]pyrazin-2-yl)-N-(2-oxoethyl)carbamate;ethane;pyrrolidine?
tert-butyl N-(5-iodosulfanylpyrrolo[2,3-b]pyrazin-2-yl)-N-(2-oxoethyl)carbamate;ethane;pyrrolidine has a molecular weight of 535.45 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-iodosulfanylpyrrolo[2,3-b]pyrazin-2-yl)-N-(2-oxoethyl)carbamate;ethane;pyrrolidine is sourced from PubChem (CID 171504442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).