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

C14H15N3O5S2 — CID 70524849

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

(6R,7R)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70524849) has the molecular formula C14H15N3O5S2 and a molecular weight of 369.42 g/mol. Its IUPAC name is (6R,7R)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70524849
• Molecular Formula: C14H15N3O5S2
• Molecular Weight: 369.42 g/mol
• Exact Mass: 369.05
• IUPAC Name: (6R,7R)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)c3ccsc3)[C@H]2SC1
• InChI: InChI=1S/C14H15N3O5S2/c1-22-7-5-24-13-9(12(19)17(13)10(7)14(20)21)16-11(18)8(15)6-2-3-23-4-6/h2-4,8-9,13H,5,15H2,1H3,(H,16,18)(H,20,21)/t8?,9-,13-/m1/s1
• InChIKey: ACCXYVOHNWCTTH-VPQWPZGESA-N
• XLogP: 0.09
• TPSA: 121.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.42
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70524849) is (6R,7R)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)c3ccsc3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ACCXYVOHNWCTTH-VPQWPZGESA-N. The full InChI is InChI=1S/C14H15N3O5S2/c1-22-7-5-24-13-9(12(19)17(13)10(7)14(20)21)16-11(18)8(15)6-2-3-23-4-6/h2-4,8-9,13H,5,15H2,1H3,(H,16,18)(H,20,21)/t8?,9-,13-/m1/s1.

What are the key properties of (6R,7R)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70524849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).