tert-butyl 7-(acetylsulfanylmethyl)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate

C17H26N2O5S — CID 14300224

IUPACtert-butyl 7-(acetylsulfanylmethyl)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
SMILESCC(=O)SCC1CCC(=O)N2CCCC(C(=O)OC(C)(C)C)N2C1=O
InChIInChI=1S/C17H26N2O5S/c1-11(20)25-10-12-7-8-14(21)18-9-5-6-13(19(18)15(12)22)16(23)24-17(2,3)4/h12-13H,5-10H2,1-4H3
InChIKeyCJYRUNXRWGILOR-UHFFFAOYSA-N
MW370.47 g/mol
LogP1.75
Rot. Bonds3

About tert-butyl 7-(acetylsulfanylmethyl)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate

tert-butyl 7-(acetylsulfanylmethyl)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate (PubChem CID 14300224) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is tert-butyl 7-(acetylsulfanylmethyl)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(acetylsulfanylmethyl)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
PubChem CID14300224
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Nametert-butyl 7-(acetylsulfanylmethyl)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
SMILESCC(=O)SCC1CCC(=O)N2CCCC(C(=O)OC(C)(C)C)N2C1=O
InChIInChI=1S/C17H26N2O5S/c1-11(20)25-10-12-7-8-14(21)18-9-5-6-13(19(18)15(12)22)16(23)24-17(2,3)4/h12-13H,5-10H2,1-4H3
InChIKeyCJYRUNXRWGILOR-UHFFFAOYSA-N
XLogP1.75
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-(acetylsulfanylmethyl)-6,11-dioxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carboxylate
CID 14300229
S-[[(4S,7R)-4-carboxyoxy-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]methyl] ethanethioate
CID 88692027
tert-butyl (4R,7R)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 57036772
tert-butyl (4S,7S)-7-[[(2R)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 70393484
tert-butyl (4S,7S)-7-amino-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate
CID 11543750
tert-butyl 7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 13341508
tert-butyl 7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 11270921
tert-butyl 1-hydroxypyrrolidine-2-carboxylate
CID 22666904
tert-butyl (2S)-1-(4-methylcyclohexyl)pyrrolidine-2-carboxylate
CID 115537275
tert-butyl (2S)-1-[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]pyrrolidine-2-carboxylate
CID 88629388
tert-butyl (2S)-1-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyrrolidine-2-carboxylate
CID 107358215
methyl (4S,7S)-7-diethoxyphosphoryl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 22838120

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(acetylsulfanylmethyl)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?
The IUPAC name of tert-butyl 7-(acetylsulfanylmethyl)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate (CID 14300224) is tert-butyl 7-(acetylsulfanylmethyl)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 7-(acetylsulfanylmethyl)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?
The canonical SMILES for tert-butyl 7-(acetylsulfanylmethyl)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate is CC(=O)SCC1CCC(=O)N2CCCC(C(=O)OC(C)(C)C)N2C1=O.
What is the InChIKey of tert-butyl 7-(acetylsulfanylmethyl)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?
The InChIKey is CJYRUNXRWGILOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-11(20)25-10-12-7-8-14(21)18-9-5-6-13(19(18)15(12)22)16(23)24-17(2,3)4/h12-13H,5-10H2,1-4H3.
What are the key properties of tert-butyl 7-(acetylsulfanylmethyl)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?
tert-butyl 7-(acetylsulfanylmethyl)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate has a molecular weight of 370.47 g/mol, XLogP of 1.75, 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)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate is sourced from PubChem (CID 14300224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).