(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

C16H23N3O3S2 — CID 139923564

IUPAC(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
SMILESCCN1CCC[C@H]1CSC=CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
InChIInChI=1S/C16H23N3O3S2/c1-2-18-6-3-4-11(18)9-23-7-5-10-8-24-15-12(17)14(20)19(15)13(10)16(21)22/h5,7,11-12,15H,2-4,6,8-9,17H2,1H3,(H,21,22)/t11-,12+,15+/m0/s1
InChIKeyGMKKIZDCNZPPGI-YWPYICTPSA-N
MW369.51 g/mol
LogP1.30
Rot. Bonds6

About (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

(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 (PubChem CID 139923564) has the molecular formula C16H23N3O3S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139923564
Molecular FormulaC16H23N3O3S2
Molecular Weight369.51 g/mol
Exact Mass369.12
IUPAC Name(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
SMILESCCN1CCC[C@H]1CSC=CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
InChIInChI=1S/C16H23N3O3S2/c1-2-18-6-3-4-11(18)9-23-7-5-10-8-24-15-12(17)14(20)19(15)13(10)16(21)22/h5,7,11-12,15H,2-4,6,8-9,17H2,1H3,(H,21,22)/t11-,12+,15+/m0/s1
InChIKeyGMKKIZDCNZPPGI-YWPYICTPSA-N
XLogP1.30
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(7R)-7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90712212
(6S,7R)-7-amino-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70426021
(6S)-7-amino-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 66916155
potassium;(6R)-7-amino-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173241208
(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)-7-amino-3-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22822964
(6S,7R)-7-amino-3-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22884884
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CCC[C@H]1CSC=CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1.
What is the InChIKey of (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?
The InChIKey is GMKKIZDCNZPPGI-YWPYICTPSA-N. The full InChI is InChI=1S/C16H23N3O3S2/c1-2-18-6-3-4-11(18)9-23-7-5-10-8-24-15-12(17)14(20)19(15)13(10)16(21)22/h5,7,11-12,15H,2-4,6,8-9,17H2,1H3,(H,21,22)/t11-,12+,15+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 369.51 g/mol, XLogP of 1.30, 6 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-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylsulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139923564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).