tert-butyl 7-(acetylsulfanylmethyl)-6,11-dioxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carboxylate

C18H28N2O5S — CID 14300229

IUPACtert-butyl 7-(acetylsulfanylmethyl)-6,11-dioxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carboxylate
SMILESCC(=O)SCC1CCCC(=O)N2CCCC(C(=O)OC(C)(C)C)N2C1=O
InChIInChI=1S/C18H28N2O5S/c1-12(21)26-11-13-7-5-9-15(22)19-10-6-8-14(20(19)16(13)23)17(24)25-18(2,3)4/h13-14H,5-11H2,1-4H3
InChIKeyYSYSUWXOIWLXDA-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.14
Rot. Bonds3

About tert-butyl 7-(acetylsulfanylmethyl)-6,11-dioxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carboxylate

tert-butyl 7-(acetylsulfanylmethyl)-6,11-dioxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carboxylate (PubChem CID 14300229) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is tert-butyl 7-(acetylsulfanylmethyl)-6,11-dioxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(acetylsulfanylmethyl)-6,11-dioxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carboxylate
PubChem CID14300229
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Nametert-butyl 7-(acetylsulfanylmethyl)-6,11-dioxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carboxylate
SMILESCC(=O)SCC1CCCC(=O)N2CCCC(C(=O)OC(C)(C)C)N2C1=O
InChIInChI=1S/C18H28N2O5S/c1-12(21)26-11-13-7-5-9-15(22)19-10-6-8-14(20(19)16(13)23)17(24)25-18(2,3)4/h13-14H,5-11H2,1-4H3
InChIKeyYSYSUWXOIWLXDA-UHFFFAOYSA-N
XLogP2.14
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(acetylsulfanylmethyl)-6,11-dioxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carboxylate?
The IUPAC name of tert-butyl 7-(acetylsulfanylmethyl)-6,11-dioxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carboxylate (CID 14300229) is tert-butyl 7-(acetylsulfanylmethyl)-6,11-dioxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carboxylate.
What is the SMILES notation for tert-butyl 7-(acetylsulfanylmethyl)-6,11-dioxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carboxylate?
The canonical SMILES for tert-butyl 7-(acetylsulfanylmethyl)-6,11-dioxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carboxylate is CC(=O)SCC1CCCC(=O)N2CCCC(C(=O)OC(C)(C)C)N2C1=O.
What is the InChIKey of tert-butyl 7-(acetylsulfanylmethyl)-6,11-dioxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carboxylate?
The InChIKey is YSYSUWXOIWLXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-12(21)26-11-13-7-5-9-15(22)19-10-6-8-14(20(19)16(13)23)17(24)25-18(2,3)4/h13-14H,5-11H2,1-4H3.
What are the key properties of tert-butyl 7-(acetylsulfanylmethyl)-6,11-dioxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carboxylate?
tert-butyl 7-(acetylsulfanylmethyl)-6,11-dioxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(acetylsulfanylmethyl)-6,11-dioxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carboxylate is sourced from PubChem (CID 14300229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).