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

C14H12N2O6S2 — CID 22873249

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

(6R,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid (PubChem CID 22873249) has the molecular formula C14H12N2O6S2 and a molecular weight of 368.39 g/mol. Its IUPAC name is (6R,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid
• PubChem CID: 22873249
• Molecular Formula: C14H12N2O6S2
• Molecular Weight: 368.39 g/mol
• Exact Mass: 368.01
• IUPAC Name: (6R,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid
• SMILES: O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C(=O)O)CS[C@H]12
• InChI: InChI=1S/C14H12N2O6S2/c17-8(4-6-2-1-3-23-6)15-9-11(18)16-10(14(21)22)7(13(19)20)5-24-12(9)16/h1-3,9,12H,4-5H2,(H,15,17)(H,19,20)(H,21,22)/t9-,12-/m1/s1
• InChIKey: LLHIJYHSECPEQK-BXKDBHETSA-N
• XLogP: 0.11
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.39
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

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

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

The canonical SMILES for (6R,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid is O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C(=O)O)CS[C@H]12.

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

The InChIKey is LLHIJYHSECPEQK-BXKDBHETSA-N. The full InChI is InChI=1S/C14H12N2O6S2/c17-8(4-6-2-1-3-23-6)15-9-11(18)16-10(14(21)22)7(13(19)20)5-24-12(9)16/h1-3,9,12H,4-5H2,(H,15,17)(H,19,20)(H,21,22)/t9-,12-/m1/s1.

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

(6R,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid has a molecular weight of 368.39 g/mol, XLogP of 0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 22873249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).