(6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide

C7H8N2O4S — CID 54050684

IUPAC(6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
SMILESNC(=O)C1=CCS(=O)(=O)[C@H]2CC(=O)N12
InChIInChI=1S/C7H8N2O4S/c8-7(11)4-1-2-14(12,13)6-3-5(10)9(4)6/h1,6H,2-3H2,(H2,8,11)/t6-/m0/s1
InChIKeyLSQVUOJUMCUDTQ-LURJTMIESA-N
MW216.22 g/mol
LogP-1.66
Rot. Bonds1

About (6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide

(6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide (PubChem CID 54050684) has the molecular formula C7H8N2O4S and a molecular weight of 216.22 g/mol. Its IUPAC name is (6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide.

Molecular Properties

Compound Name(6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
PubChem CID54050684
Molecular FormulaC7H8N2O4S
Molecular Weight216.22 g/mol
Exact Mass216.02
IUPAC Name(6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
SMILESNC(=O)C1=CCS(=O)(=O)[C@H]2CC(=O)N12
InChIInChI=1S/C7H8N2O4S/c8-7(11)4-1-2-14(12,13)6-3-5(10)9(4)6/h1,6H,2-3H2,(H2,8,11)/t6-/m0/s1
InChIKeyLSQVUOJUMCUDTQ-LURJTMIESA-N
XLogP-1.66
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 5-1.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxamide
CID 67837826
1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide
CID 149262876
benzhydryl (6S)-3-(bromomethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22848775
(6R)-4-(acetyloxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67921636
tert-butyl 3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67833811
(6R)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxamide
CID 139788316
(6R)-3-[acetyloxy(chloro)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54034868
2-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyacetic acid
CID 152568147
benzyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22821436
amino (6S)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70387737
[(6S)-5,5,8-trioxo-2-(2-oxobutoxy)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 54402045
cyclopropyl (6S)-3-[(2,2-diphenyltriazol-2-ium-4-yl)methyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67856359

Frequently Asked Questions

What is the IUPAC name of (6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide?
The IUPAC name of (6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide (CID 54050684) is (6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide.
What is the SMILES notation for (6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide?
The canonical SMILES for (6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide is NC(=O)C1=CCS(=O)(=O)[C@H]2CC(=O)N12.
What is the InChIKey of (6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide?
The InChIKey is LSQVUOJUMCUDTQ-LURJTMIESA-N. The full InChI is InChI=1S/C7H8N2O4S/c8-7(11)4-1-2-14(12,13)6-3-5(10)9(4)6/h1,6H,2-3H2,(H2,8,11)/t6-/m0/s1.
What are the key properties of (6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide?
(6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide has a molecular weight of 216.22 g/mol, XLogP of -1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide is sourced from PubChem (CID 54050684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).