(6R,7R)-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H13N3O3S2 — CID 88644021

IUPAC(6R,7R)-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=CCS[C@@H]2[C@H](NC(=S)Cc3ccncc3)C(=O)N12
InChIInChI=1S/C14H13N3O3S2/c18-12-11(13-17(12)9(14(19)20)3-6-22-13)16-10(21)7-8-1-4-15-5-2-8/h1-5,11,13H,6-7H2,(H,16,21)(H,19,20)/t11-,13-/m1/s1
InChIKeyVHFUBPLTHXSNKE-DGCLKSJQSA-N
MW335.41 g/mol
LogP0.79
Rot. Bonds4

About (6R,7R)-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88644021) has the molecular formula C14H13N3O3S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (6R,7R)-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88644021
Molecular FormulaC14H13N3O3S2
Molecular Weight335.41 g/mol
Exact Mass335.04
IUPAC Name(6R,7R)-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=CCS[C@@H]2[C@H](NC(=S)Cc3ccncc3)C(=O)N12
InChIInChI=1S/C14H13N3O3S2/c18-12-11(13-17(12)9(14(19)20)3-6-22-13)16-10(21)7-8-1-4-15-5-2-8/h1-5,11,13H,6-7H2,(H,16,21)(H,19,20)/t11-,13-/m1/s1
InChIKeyVHFUBPLTHXSNKE-DGCLKSJQSA-N
XLogP0.79
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6R,7R)-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6S,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22825567
(6S)-4-methyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54499171
(6S,7R)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54042838
(6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70504374
(6R)-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 150255317
(6R,7R)-8-oxo-3-[[2-oxo-2-[2-(pyridine-3-carbonyl)hydrazinyl]acetyl]oxymethyl]-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54281564
(6S)-7-[(3-hydroxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54066395
(6S)-7-[[2-amino-2-(1,3-thiazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22818998
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-3-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22812075
(6R)-7-[[2-[2-(acetyloxymethoxycarbonyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70537341
benzhydryl (6R)-7-(3-cyanopropanethioylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131710488
2-ethoxycarbonyloxyethyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70556369

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88644021) is (6R,7R)-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=CCS[C@@H]2[C@H](NC(=S)Cc3ccncc3)C(=O)N12.
What is the InChIKey of (6R,7R)-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is VHFUBPLTHXSNKE-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H13N3O3S2/c18-12-11(13-17(12)9(14(19)20)3-6-22-13)16-10(21)7-8-1-4-15-5-2-8/h1-5,11,13H,6-7H2,(H,16,21)(H,19,20)/t11-,13-/m1/s1.
What are the key properties of (6R,7R)-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 335.41 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88644021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).