sodium (6S)-3-(2-carboxyethenyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C16H13N2NaO6S2 — CID 70638945

About sodium (6S)-3-(2-carboxyethenyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6S)-3-(2-carboxyethenyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70638945) has the molecular formula C16H13N2NaO6S2 and a molecular weight of 416.41 g/mol. Its IUPAC name is sodium (6S)-3-(2-carboxyethenyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6S)-3-(2-carboxyethenyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70638945
• Molecular Formula: C16H13N2NaO6S2
• Molecular Weight: 416.41 g/mol
• Exact Mass: 416.01
• IUPAC Name: sodium (6S)-3-(2-carboxyethenyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(O)C=CC1=C(C(=O)[O-])N2C(=O)C(NC(=O)Cc3cccs3)[C@@H]2SC1.[Na+]
• InChI: InChI=1S/C16H14N2O6S2.Na/c19-10(6-9-2-1-5-25-9)17-12-14(22)18-13(16(23)24)8(3-4-11(20)21)7-26-15(12)18;/h1-5,12,15H,6-7H2,(H,17,19)(H,20,21)(H,23,24);/q;+1/p-1/t12?,15-;/m0./s1
• InChIKey: FFFBOBODGNTEKF-GNFRJPFZSA-M
• XLogP: -3.66
• TPSA: 126.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.41
LogP ≤ 5	-3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (6S)-3-(2-carboxyethenyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6S)-3-(2-carboxyethenyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70638945) is sodium (6S)-3-(2-carboxyethenyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6S)-3-(2-carboxyethenyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6S)-3-(2-carboxyethenyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(O)C=CC1=C(C(=O)[O-])N2C(=O)C(NC(=O)Cc3cccs3)[C@@H]2SC1.[Na+].

What is the InChIKey of sodium (6S)-3-(2-carboxyethenyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is FFFBOBODGNTEKF-GNFRJPFZSA-M. The full InChI is InChI=1S/C16H14N2O6S2.Na/c19-10(6-9-2-1-5-25-9)17-12-14(22)18-13(16(23)24)8(3-4-11(20)21)7-26-15(12)18;/h1-5,12,15H,6-7H2,(H,17,19)(H,20,21)(H,23,24);/q;+1/p-1/t12?,15-;/m0./s1.

What are the key properties of sodium (6S)-3-(2-carboxyethenyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6S)-3-(2-carboxyethenyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 416.41 g/mol, XLogP of -3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6S)-3-(2-carboxyethenyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70638945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).