(6S)-7-amino-3-cyclohexa-1,5-dien-1-yl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H16N2O3S — CID 54357214

IUPAC(6S)-7-amino-3-cyclohexa-1,5-dien-1-yl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1(N)C(=O)N2C(C(=O)O)=C(C3=CCCC=C3)CS[C@H]21
InChIInChI=1S/C14H16N2O3S/c1-14(15)12(19)16-10(11(17)18)9(7-20-13(14)16)8-5-3-2-4-6-8/h3,5-6,13H,2,4,7,15H2,1H3,(H,17,18)/t13-,14?/m0/s1
InChIKeyUJYFWJFKQMOSCG-LSLKUGRBSA-N
MW292.36 g/mol
LogP1.23
Rot. Bonds2

About (6S)-7-amino-3-cyclohexa-1,5-dien-1-yl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-amino-3-cyclohexa-1,5-dien-1-yl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54357214) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is (6S)-7-amino-3-cyclohexa-1,5-dien-1-yl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-amino-3-cyclohexa-1,5-dien-1-yl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54357214
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name(6S)-7-amino-3-cyclohexa-1,5-dien-1-yl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1(N)C(=O)N2C(C(=O)O)=C(C3=CCCC=C3)CS[C@H]21
InChIInChI=1S/C14H16N2O3S/c1-14(15)12(19)16-10(11(17)18)9(7-20-13(14)16)8-5-3-2-4-6-8/h3,5-6,13H,2,4,7,15H2,1H3,(H,17,18)/t13-,14?/m0/s1
InChIKeyUJYFWJFKQMOSCG-LSLKUGRBSA-N
XLogP1.23
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S)-7-amino-3-cyclohexa-1,5-dien-1-yl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6S)-7-amino-7-tert-butyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22837335
(6S)-7-amino-7-methanethioyl-8-oxo-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88779901
(6S)-7-amino-3-chloro-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56628049
(6S,7R)-7-amino-8-oxo-3-thiophen-3-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57239500
(6S,7R)-7-amino-8-oxo-3-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56978089
(6S)-7-amino-3-(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)-8-oxo-7-tris(prop-2-enyl)silyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 69247679
(6S,7S)-7-amino-3-(C-carboxy-N-methoxycarbonimidoyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88820410
(6R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70594673
(6S,7S)-3-(acetyloxymethyl)-7-amino-7-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57290846
(6R)-7-amino-8-oxo-3-(2H-triazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 68864745
(6S,7R)-7-amino-3-(carboxymethyl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88752313
(6R)-3-(acetyloxymethyl)-7-amino-8-oxo-7-phenoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57272018

Frequently Asked Questions

What is the IUPAC name of (6S)-7-amino-3-cyclohexa-1,5-dien-1-yl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-amino-3-cyclohexa-1,5-dien-1-yl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54357214) is (6S)-7-amino-3-cyclohexa-1,5-dien-1-yl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-amino-3-cyclohexa-1,5-dien-1-yl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-amino-3-cyclohexa-1,5-dien-1-yl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1(N)C(=O)N2C(C(=O)O)=C(C3=CCCC=C3)CS[C@H]21.
What is the InChIKey of (6S)-7-amino-3-cyclohexa-1,5-dien-1-yl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is UJYFWJFKQMOSCG-LSLKUGRBSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-14(15)12(19)16-10(11(17)18)9(7-20-13(14)16)8-5-3-2-4-6-8/h3,5-6,13H,2,4,7,15H2,1H3,(H,17,18)/t13-,14?/m0/s1.
What are the key properties of (6S)-7-amino-3-cyclohexa-1,5-dien-1-yl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-amino-3-cyclohexa-1,5-dien-1-yl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-amino-3-cyclohexa-1,5-dien-1-yl-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54357214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).