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

C13H18N2O6S — CID 88692027

IUPACS-[[(4S,7R)-4-carboxyoxy-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@@H]1CCC(=O)N2CCC[C@H](OC(=O)O)N2C1=O
InChIInChI=1S/C13H18N2O6S/c1-8(16)22-7-9-4-5-10(17)14-6-2-3-11(21-13(19)20)15(14)12(9)18/h9,11H,2-7H2,1H3,(H,19,20)/t9-,11-/m0/s1
InChIKeyBBRFTKUPIHAKMM-ONGXEEELSA-N
MW330.36 g/mol
LogP1.06
Rot. Bonds3

About 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

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 (PubChem CID 88692027) has the molecular formula C13H18N2O6S and a molecular weight of 330.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[[(4S,7R)-4-carboxyoxy-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]methyl] ethanethioate
PubChem CID88692027
Molecular FormulaC13H18N2O6S
Molecular Weight330.36 g/mol
Exact Mass330.09
IUPAC NameS-[[(4S,7R)-4-carboxyoxy-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@@H]1CCC(=O)N2CCC[C@H](OC(=O)O)N2C1=O
InChIInChI=1S/C13H18N2O6S/c1-8(16)22-7-9-4-5-10(17)14-6-2-3-11(21-13(19)20)15(14)12(9)18/h9,11H,2-7H2,1H3,(H,19,20)/t9-,11-/m0/s1
InChIKeyBBRFTKUPIHAKMM-ONGXEEELSA-N
XLogP1.06
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)SC[C@@H]1CCC(=O)N2CCC[C@H](OC(=O)O)N2C1=O.
What is the InChIKey of 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?
The InChIKey is BBRFTKUPIHAKMM-ONGXEEELSA-N. The full InChI is InChI=1S/C13H18N2O6S/c1-8(16)22-7-9-4-5-10(17)14-6-2-3-11(21-13(19)20)15(14)12(9)18/h9,11H,2-7H2,1H3,(H,19,20)/t9-,11-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 330.36 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88692027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).