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

C18H16N2O5S5 — CID 150094548

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

(6R)-8-oxo-3-(thiophen-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 150094548) has the molecular formula C18H16N2O5S5 and a molecular weight of 500.67 g/mol. Its IUPAC name is (6R)-8-oxo-3-(thiophen-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-8-oxo-3-(thiophen-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 150094548
• Molecular Formula: C18H16N2O5S5
• Molecular Weight: 500.67 g/mol
• Exact Mass: 499.97
• IUPAC Name: (6R)-8-oxo-3-(thiophen-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(CS(=O)c1cccs1)NC1C(=O)N2C(C(=O)O)=C(CSc3cccs3)CS[C@H]12
• InChI: InChI=1S/C18H16N2O5S5/c21-11(9-30(25)13-4-2-6-27-13)19-14-16(22)20-15(18(23)24)10(8-29-17(14)20)7-28-12-3-1-5-26-12/h1-6,14,17H,7-9H2,(H,19,21)(H,23,24)/t14?,17-,30?/m1/s1
• InChIKey: DTYAMYPMGOIEMK-QPTWLILBSA-N
• XLogP: 2.45
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (6R)-8-oxo-3-(thiophen-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 150094548) is (6R)-8-oxo-3-(thiophen-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-8-oxo-3-(thiophen-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CS(=O)c1cccs1)NC1C(=O)N2C(C(=O)O)=C(CSc3cccs3)CS[C@H]12.

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

The InChIKey is DTYAMYPMGOIEMK-QPTWLILBSA-N. The full InChI is InChI=1S/C18H16N2O5S5/c21-11(9-30(25)13-4-2-6-27-13)19-14-16(22)20-15(18(23)24)10(8-29-17(14)20)7-28-12-3-1-5-26-12/h1-6,14,17H,7-9H2,(H,19,21)(H,23,24)/t14?,17-,30?/m1/s1.

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

(6R)-8-oxo-3-(thiophen-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 500.67 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-8-oxo-3-(thiophen-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 150094548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).