(6R,7R)-7-amino-3-[(E)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H21N3O3S2 — CID 139625173

IUPAC(6R,7R)-7-amino-3-[(E)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCN1CCC[C@H]1CS/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
InChIInChI=1S/C15H21N3O3S2/c1-17-5-2-3-10(17)8-22-6-4-9-7-23-14-11(16)13(19)18(14)12(9)15(20)21/h4,6,10-11,14H,2-3,5,7-8,16H2,1H3,(H,20,21)/b6-4+/t10-,11+,14+/m0/s1
InChIKeyZFDAQXJHYKYISU-YDSKBTIDSA-N
MW355.49 g/mol
LogP0.91
Rot. Bonds5

About (6R,7R)-7-amino-3-[(E)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-amino-3-[(E)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139625173) has the molecular formula C15H21N3O3S2 and a molecular weight of 355.49 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[(E)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-amino-3-[(E)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID139625173
Molecular FormulaC15H21N3O3S2
Molecular Weight355.49 g/mol
Exact Mass355.10
IUPAC Name(6R,7R)-7-amino-3-[(E)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCN1CCC[C@H]1CS/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
InChIInChI=1S/C15H21N3O3S2/c1-17-5-2-3-10(17)8-22-6-4-9-7-23-14-11(16)13(19)18(14)12(9)15(20)21/h4,6,10-11,14H,2-3,5,7-8,16H2,1H3,(H,20,21)/b6-4+/t10-,11+,14+/m0/s1
InChIKeyZFDAQXJHYKYISU-YDSKBTIDSA-N
XLogP0.91
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,7R)-7-amino-3-[(E)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7R)-7-amino-3-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylsulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139923564
(6R,7R)-7-amino-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139625132
(7R)-7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90712212
(6R)-7-amino-3-(2-carboxyethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154411452
(6R,7R)-7-amino-8-oxo-3-[(E)-2-(oxolan-3-ylsulfanyl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139625105
(6S,7R)-7-amino-3-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22884884
(6S)-7-amino-3-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22822964
(6S)-3-[(E)-3-acetyloxyprop-1-enyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67699056
(6S,7S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 7280830
(6S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67860062
(6S)-7-amino-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22800941
(6S)-7-amino-3-(2,2-dichloroethenyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56615323

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-[(E)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-amino-3-[(E)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139625173) is (6R,7R)-7-amino-3-[(E)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-amino-3-[(E)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-amino-3-[(E)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CN1CCC[C@H]1CS/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1.
What is the InChIKey of (6R,7R)-7-amino-3-[(E)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is ZFDAQXJHYKYISU-YDSKBTIDSA-N. The full InChI is InChI=1S/C15H21N3O3S2/c1-17-5-2-3-10(17)8-22-6-4-9-7-23-14-11(16)13(19)18(14)12(9)15(20)21/h4,6,10-11,14H,2-3,5,7-8,16H2,1H3,(H,20,21)/b6-4+/t10-,11+,14+/m0/s1.
What are the key properties of (6R,7R)-7-amino-3-[(E)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-amino-3-[(E)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 355.49 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-amino-3-[(E)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139625173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).