(7S)-7-chloro-3-methyl-2-(2-methylpiperidine-1-carbonyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

C14H19ClN2O4S — CID 24808994

IUPAC(7S)-7-chloro-3-methyl-2-(2-methylpiperidine-1-carbonyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCC1=C(C(=O)N2CCCCC2C)N2C(=O)[C@H](Cl)C2S(=O)(=O)C1
InChIInChI=1S/C14H19ClN2O4S/c1-8-7-22(20,21)14-10(15)12(18)17(14)11(8)13(19)16-6-4-3-5-9(16)2/h9-10,14H,3-7H2,1-2H3/t9?,10-,14?/m0/s1
InChIKeyZXCVJBSLDIBXRH-XIRUVYRFSA-N
MW346.84 g/mol
LogP0.87
Rot. Bonds1

About (7S)-7-chloro-3-methyl-2-(2-methylpiperidine-1-carbonyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

(7S)-7-chloro-3-methyl-2-(2-methylpiperidine-1-carbonyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 24808994) has the molecular formula C14H19ClN2O4S and a molecular weight of 346.84 g/mol. Its IUPAC name is (7S)-7-chloro-3-methyl-2-(2-methylpiperidine-1-carbonyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name(7S)-7-chloro-3-methyl-2-(2-methylpiperidine-1-carbonyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID24808994
Molecular FormulaC14H19ClN2O4S
Molecular Weight346.84 g/mol
Exact Mass346.08
IUPAC Name(7S)-7-chloro-3-methyl-2-(2-methylpiperidine-1-carbonyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCC1=C(C(=O)N2CCCCC2C)N2C(=O)[C@H](Cl)C2S(=O)(=O)C1
InChIInChI=1S/C14H19ClN2O4S/c1-8-7-22(20,21)14-10(15)12(18)17(14)11(8)13(19)16-6-4-3-5-9(16)2/h9-10,14H,3-7H2,1-2H3/t9?,10-,14?/m0/s1
InChIKeyZXCVJBSLDIBXRH-XIRUVYRFSA-N
XLogP0.87
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7S)-7-chloro-3-methyl-2-(2-methylpiperidine-1-carbonyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one with MolForge

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Related Compounds

(6S,7S)-7-chloro-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22848771
(6R,7S)-2-(cyclohexanecarbonyl)-7-methoxy-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 139710014
(2S)-2-methylpiperidine-1-carbonyl chloride
CID 45081356
(4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 713107
(6-chloro-2-methylpyrimidin-4-yl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 97458045
[(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone
CID 94861975
(6-chloro-2-methyl-3-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 24885199
[3,5-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 94071084
(3-chloro-4-iodophenyl)-(2-methylpiperidin-1-yl)methanone
CID 103734678
2,2-dichloro-1-(2-methylpiperidin-1-yl)ethanone
CID 3528857
(2,5-dimethylfuran-3-yl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 35523795
(2,6-dimethyl-3-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 128939743

Frequently Asked Questions

What is the IUPAC name of (7S)-7-chloro-3-methyl-2-(2-methylpiperidine-1-carbonyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of (7S)-7-chloro-3-methyl-2-(2-methylpiperidine-1-carbonyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 24808994) is (7S)-7-chloro-3-methyl-2-(2-methylpiperidine-1-carbonyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for (7S)-7-chloro-3-methyl-2-(2-methylpiperidine-1-carbonyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for (7S)-7-chloro-3-methyl-2-(2-methylpiperidine-1-carbonyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is CC1=C(C(=O)N2CCCCC2C)N2C(=O)[C@H](Cl)C2S(=O)(=O)C1.
What is the InChIKey of (7S)-7-chloro-3-methyl-2-(2-methylpiperidine-1-carbonyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is ZXCVJBSLDIBXRH-XIRUVYRFSA-N. The full InChI is InChI=1S/C14H19ClN2O4S/c1-8-7-22(20,21)14-10(15)12(18)17(14)11(8)13(19)16-6-4-3-5-9(16)2/h9-10,14H,3-7H2,1-2H3/t9?,10-,14?/m0/s1.
What are the key properties of (7S)-7-chloro-3-methyl-2-(2-methylpiperidine-1-carbonyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
(7S)-7-chloro-3-methyl-2-(2-methylpiperidine-1-carbonyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 346.84 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-chloro-3-methyl-2-(2-methylpiperidine-1-carbonyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 24808994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).