(6R,7R)-7-amino-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride

C19H17ClN3O2S+ — CID 90686266

IUPAC(6R,7R)-7-amino-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
SMILESN[C@@H]1C(=O)N2C(C(=O)Cl)=C(C=CC[n+]3cccc4ccccc43)CS[C@H]12
InChIInChI=1S/C19H17ClN3O2S/c20-17(24)16-13(11-26-19-15(21)18(25)23(16)19)7-4-10-22-9-3-6-12-5-1-2-8-14(12)22/h1-9,15,19H,10-11,21H2/q+1/t15-,19-/m1/s1
InChIKeyVEERQAXTZVHAGX-DNVCBOLYSA-N
MW386.88 g/mol
LogP1.95
Rot. Bonds4

About (6R,7R)-7-amino-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride

(6R,7R)-7-amino-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride (PubChem CID 90686266) has the molecular formula C19H17ClN3O2S+ and a molecular weight of 386.88 g/mol. Its IUPAC name is (6R,7R)-7-amino-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride.

Molecular Properties

Compound Name(6R,7R)-7-amino-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
PubChem CID90686266
Molecular FormulaC19H17ClN3O2S+
Molecular Weight386.88 g/mol
Exact Mass386.07
IUPAC Name(6R,7R)-7-amino-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
SMILESN[C@@H]1C(=O)N2C(C(=O)Cl)=C(C=CC[n+]3cccc4ccccc43)CS[C@H]12
InChIInChI=1S/C19H17ClN3O2S/c20-17(24)16-13(11-26-19-15(21)18(25)23(16)19)7-4-10-22-9-3-6-12-5-1-2-8-14(12)22/h1-9,15,19H,10-11,21H2/q+1/t15-,19-/m1/s1
InChIKeyVEERQAXTZVHAGX-DNVCBOLYSA-N
XLogP1.95
TPSA67.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (6R,7R)-7-amino-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride with MolForge

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Launch Full Analysis

Related Compounds

(6R,7R)-7-amino-8-oxo-3-(3-pyridin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
CID 57151557
3-[(6R,7R)-7-amino-2-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-trimethylazanium
CID 91281473
(6R,7R)-7-amino-8-oxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70028714
(6R,7R)-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-7-[[2-(2,4,5-trichlorophenyl)sulfanylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70031896
(6R,7R)-7-amino-3-[(E)-3-(4-carbamoyl-2-methylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide
CID 21129343
(6R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 131715596
(6R,7R)-7-amino-3-[3-(4-carbamoylpyridin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrochloride
CID 70028922
(6S,7R)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
CID 166639117
benzhydryl (6S)-7-amino-3-[(Z)-but-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70445681
(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-difluoro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11083004
(4-methoxyphenyl)methyl 7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14554270
3-[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl-[(1S)-1-carboxy-2-phenylethyl]-dimethylazanium
CID 91582928

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride?
The IUPAC name of (6R,7R)-7-amino-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride (CID 90686266) is (6R,7R)-7-amino-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride.
What is the SMILES notation for (6R,7R)-7-amino-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride?
The canonical SMILES for (6R,7R)-7-amino-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride is N[C@@H]1C(=O)N2C(C(=O)Cl)=C(C=CC[n+]3cccc4ccccc43)CS[C@H]12.
What is the InChIKey of (6R,7R)-7-amino-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride?
The InChIKey is VEERQAXTZVHAGX-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H17ClN3O2S/c20-17(24)16-13(11-26-19-15(21)18(25)23(16)19)7-4-10-22-9-3-6-12-5-1-2-8-14(12)22/h1-9,15,19H,10-11,21H2/q+1/t15-,19-/m1/s1.
What are the key properties of (6R,7R)-7-amino-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride?
(6R,7R)-7-amino-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride has a molecular weight of 386.88 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-amino-8-oxo-3-(3-quinolin-1-ium-1-ylprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride is sourced from PubChem (CID 90686266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).