(6S,7R)-3-imino-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

C13H13N3O4S2 — CID 56633417

IUPAC(6S,7R)-3-imino-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
SMILES[H]/N=C1\CS[C@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N2C1C(=O)O
InChIInChI=1S/C13H13N3O4S2/c14-7-5-22-12-9(11(18)16(12)10(7)13(19)20)15-8(17)4-6-2-1-3-21-6/h1-3,9-10,12,14H,4-5H2,(H,15,17)(H,19,20)/b14-7+/t9-,10?,12+/m1/s1
InChIKeyLWRGPWPGYLGINA-WZKQWGLOSA-N
MW339.40 g/mol
LogP0.16
Rot. Bonds4

About (6S,7R)-3-imino-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

(6S,7R)-3-imino-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (PubChem CID 56633417) has the molecular formula C13H13N3O4S2 and a molecular weight of 339.40 g/mol. Its IUPAC name is (6S,7R)-3-imino-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-3-imino-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
PubChem CID56633417
Molecular FormulaC13H13N3O4S2
Molecular Weight339.40 g/mol
Exact Mass339.03
IUPAC Name(6S,7R)-3-imino-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
SMILES[H]/N=C1\CS[C@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N2C1C(=O)O
InChIInChI=1S/C13H13N3O4S2/c14-7-5-22-12-9(11(18)16(12)10(7)13(19)20)15-8(17)4-6-2-1-3-21-6/h1-3,9-10,12,14H,4-5H2,(H,15,17)(H,19,20)/b14-7+/t9-,10?,12+/m1/s1
InChIKeyLWRGPWPGYLGINA-WZKQWGLOSA-N
XLogP0.16
TPSA110.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (6S,7R)-3-imino-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid with MolForge

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Related Compounds

(6S,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 54439714
(6R)-3-(1,3-dioxolan-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 70635937
(6R)-3-benzoyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 70636277
(6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 54020590
7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22763568
(6R)-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70511700
(6R,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid
CID 22873249
(6R)-3-bromo-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70503553
(6S)-3-bromo-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54084476
(6S)-3-fluoro-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54380892
(6R)-3-(fluoromethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70533516
N-[(5S)-9-methyl-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-thiophen-2-ylacetamide
CID 70636157

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-imino-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The IUPAC name of (6S,7R)-3-imino-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (CID 56633417) is (6S,7R)-3-imino-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-3-imino-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The canonical SMILES for (6S,7R)-3-imino-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is [H]/N=C1\CS[C@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N2C1C(=O)O.
What is the InChIKey of (6S,7R)-3-imino-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The InChIKey is LWRGPWPGYLGINA-WZKQWGLOSA-N. The full InChI is InChI=1S/C13H13N3O4S2/c14-7-5-22-12-9(11(18)16(12)10(7)13(19)20)15-8(17)4-6-2-1-3-21-6/h1-3,9-10,12,14H,4-5H2,(H,15,17)(H,19,20)/b14-7+/t9-,10?,12+/m1/s1.
What are the key properties of (6S,7R)-3-imino-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
(6S,7R)-3-imino-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid has a molecular weight of 339.40 g/mol, XLogP of 0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-3-imino-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is sourced from PubChem (CID 56633417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).