(6R,7S)-7-methoxy-3-(1,3,4-oxadiazol-2-ylsulfanylmethyl)-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H14N4O7S4 — CID 88778422

About (6R,7S)-7-methoxy-3-(1,3,4-oxadiazol-2-ylsulfanylmethyl)-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-methoxy-3-(1,3,4-oxadiazol-2-ylsulfanylmethyl)-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88778422) has the molecular formula C17H14N4O7S4 and a molecular weight of 514.59 g/mol. Its IUPAC name is (6R,7S)-7-methoxy-3-(1,3,4-oxadiazol-2-ylsulfanylmethyl)-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-methoxy-3-(1,3,4-oxadiazol-2-ylsulfanylmethyl)-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88778422
• Molecular Formula: C17H14N4O7S4
• Molecular Weight: 514.59 g/mol
• Exact Mass: 513.97
• IUPAC Name: (6R,7S)-7-methoxy-3-(1,3,4-oxadiazol-2-ylsulfanylmethyl)-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(NC(=O)C(=S=O)c2cccs2)C(=O)N2C(C(=O)O)=C(CSc3nnco3)CS[C@@H]21
• InChI: InChI=1S/C17H14N4O7S4/c1-27-17(19-12(22)11(32-26)9-3-2-4-29-9)14(25)21-10(13(23)24)8(5-30-15(17)21)6-31-16-20-18-7-28-16/h2-4,7,15H,5-6H2,1H3,(H,19,22)(H,23,24)/t15-,17+/m1/s1
• InChIKey: PKSWSOZJMLZJRB-WBVHZDCISA-N
• XLogP: 0.37
• TPSA: 151.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-methoxy-3-(1,3,4-oxadiazol-2-ylsulfanylmethyl)-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-7-methoxy-3-(1,3,4-oxadiazol-2-ylsulfanylmethyl)-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88778422) is (6R,7S)-7-methoxy-3-(1,3,4-oxadiazol-2-ylsulfanylmethyl)-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-7-methoxy-3-(1,3,4-oxadiazol-2-ylsulfanylmethyl)-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-7-methoxy-3-(1,3,4-oxadiazol-2-ylsulfanylmethyl)-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)C(=S=O)c2cccs2)C(=O)N2C(C(=O)O)=C(CSc3nnco3)CS[C@@H]21.

What is the InChIKey of (6R,7S)-7-methoxy-3-(1,3,4-oxadiazol-2-ylsulfanylmethyl)-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is PKSWSOZJMLZJRB-WBVHZDCISA-N. The full InChI is InChI=1S/C17H14N4O7S4/c1-27-17(19-12(22)11(32-26)9-3-2-4-29-9)14(25)21-10(13(23)24)8(5-30-15(17)21)6-31-16-20-18-7-28-16/h2-4,7,15H,5-6H2,1H3,(H,19,22)(H,23,24)/t15-,17+/m1/s1.

What are the key properties of (6R,7S)-7-methoxy-3-(1,3,4-oxadiazol-2-ylsulfanylmethyl)-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-7-methoxy-3-(1,3,4-oxadiazol-2-ylsulfanylmethyl)-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 514.59 g/mol, XLogP of 0.37, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-methoxy-3-(1,3,4-oxadiazol-2-ylsulfanylmethyl)-8-oxo-7-[(2-sulfinyl-2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88778422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).