(2S,5R)-6-(isoquinolin-3-ylmethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C18H16N2O5S — CID 91398275

IUPAC(2S,5R)-6-(isoquinolin-3-ylmethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)C(=Cc3cc4ccccc4cn3)[C@H]2S1(=O)=O
InChIInChI=1S/C18H16N2O5S/c1-18(2)14(17(22)23)20-15(21)13(16(20)26(18,24)25)8-12-7-10-5-3-4-6-11(10)9-19-12/h3-9,14,16H,1-2H3,(H,22,23)/t14-,16+/m0/s1
InChIKeyZFHCOWZRYGPYFF-GOEBONIOSA-N
MW372.40 g/mol
LogP1.45
Rot. Bonds2

About (2S,5R)-6-(isoquinolin-3-ylmethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-6-(isoquinolin-3-ylmethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 91398275) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is (2S,5R)-6-(isoquinolin-3-ylmethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-6-(isoquinolin-3-ylmethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID91398275
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name(2S,5R)-6-(isoquinolin-3-ylmethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)C(=Cc3cc4ccccc4cn3)[C@H]2S1(=O)=O
InChIInChI=1S/C18H16N2O5S/c1-18(2)14(17(22)23)20-15(21)13(16(20)26(18,24)25)8-12-7-10-5-3-4-6-11(10)9-19-12/h3-9,14,16H,1-2H3,(H,22,23)/t14-,16+/m0/s1
InChIKeyZFHCOWZRYGPYFF-GOEBONIOSA-N
XLogP1.45
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,5R)-6-(isoquinolin-3-ylmethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,6Z)-3,3-dimethyl-6-[(4-methyl-2-pyridinyl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70928322
(2S,5S,6Z)-3,3-dimethyl-4,4,7-trioxo-6-[(5-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59142421
(2S,3R,5R)-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid
CID 91481711
(2S,3R,5R,6Z)-3-formyl-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 44624985
(2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[(5-carbamoyl-2-pyridinyl)methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 44624765
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70481788
(2S,5R,6Z)-6-[[3-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 44624689
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxo-1-pyridin-2-ylethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 91242876
benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 89108335
(2S,3R,5R)-3-methyl-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 90892199
(2S,5R,6E)-6-(2-amino-2-oxo-1-pyridin-2-ylethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 44624480
(2S,6E)-3,3-dimethyl-6-[methylsulfinyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70928268

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-(isoquinolin-3-ylmethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-6-(isoquinolin-3-ylmethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 91398275) is (2S,5R)-6-(isoquinolin-3-ylmethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-6-(isoquinolin-3-ylmethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-6-(isoquinolin-3-ylmethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)[C@H](C(=O)O)N2C(=O)C(=Cc3cc4ccccc4cn3)[C@H]2S1(=O)=O.
What is the InChIKey of (2S,5R)-6-(isoquinolin-3-ylmethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is ZFHCOWZRYGPYFF-GOEBONIOSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-18(2)14(17(22)23)20-15(21)13(16(20)26(18,24)25)8-12-7-10-5-3-4-6-11(10)9-19-12/h3-9,14,16H,1-2H3,(H,22,23)/t14-,16+/m0/s1.
What are the key properties of (2S,5R)-6-(isoquinolin-3-ylmethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-6-(isoquinolin-3-ylmethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 372.40 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-(isoquinolin-3-ylmethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 91398275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).