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

C11H15N3O4S2 — CID 56629738

IUPAC(6S,7R)-3-(2-acetamidoethylsulfanyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)NCCSC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1
InChIInChI=1S/C11H15N3O4S2/c1-5(15)13-2-3-19-6-4-20-10-7(12)9(16)14(10)8(6)11(17)18/h7,10H,2-4,12H2,1H3,(H,13,15)(H,17,18)/t7-,10+/m1/s1
InChIKeyLBKQRHFWMWEGFH-XCBNKYQSSA-N
MW317.39 g/mol
LogP-0.61
Rot. Bonds5

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

(6S,7R)-3-(2-acetamidoethylsulfanyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 56629738) has the molecular formula C11H15N3O4S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is (6S,7R)-3-(2-acetamidoethylsulfanyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-3-(2-acetamidoethylsulfanyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID56629738
Molecular FormulaC11H15N3O4S2
Molecular Weight317.39 g/mol
Exact Mass317.05
IUPAC Name(6S,7R)-3-(2-acetamidoethylsulfanyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)NCCSC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1
InChIInChI=1S/C11H15N3O4S2/c1-5(15)13-2-3-19-6-4-20-10-7(12)9(16)14(10)8(6)11(17)18/h7,10H,2-4,12H2,1H3,(H,13,15)(H,17,18)/t7-,10+/m1/s1
InChIKeyLBKQRHFWMWEGFH-XCBNKYQSSA-N
XLogP-0.61
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,6S)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18601805
(5R,6S)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10379933
3-(2-acetamidoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70525417
(6R,7R)-7-amino-3-(1-methyl-2-oxopyrrolidin-3-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67908523
(6R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70594673
(6R)-7-amino-8-oxo-3-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154425567
(6S)-7-amino-8-oxo-3-(thiadiazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67789541
(6S,7R)-7-amino-8-oxo-3-(1H-pyrazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22888005
(6S)-7-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56977058
(6R,7R)-7-amino-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70356598
(6S)-8-oxo-7-(pentylamino)-3-pentylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67694119
(6R,7R)-3-acetylperoxy-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88729546

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-(2-acetamidoethylsulfanyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-3-(2-acetamidoethylsulfanyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 56629738) is (6S,7R)-3-(2-acetamidoethylsulfanyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-3-(2-acetamidoethylsulfanyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-3-(2-acetamidoethylsulfanyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)NCCSC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1.
What is the InChIKey of (6S,7R)-3-(2-acetamidoethylsulfanyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is LBKQRHFWMWEGFH-XCBNKYQSSA-N. The full InChI is InChI=1S/C11H15N3O4S2/c1-5(15)13-2-3-19-6-4-20-10-7(12)9(16)14(10)8(6)11(17)18/h7,10H,2-4,12H2,1H3,(H,13,15)(H,17,18)/t7-,10+/m1/s1.
What are the key properties of (6S,7R)-3-(2-acetamidoethylsulfanyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-3-(2-acetamidoethylsulfanyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of -0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-3-(2-acetamidoethylsulfanyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 56629738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).