6-[[2-carboxy-2-(4-fluorothiophen-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C15H15FN2O6S2 — CID 77299278

About 6-[[2-carboxy-2-(4-fluorothiophen-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

6-[[2-carboxy-2-(4-fluorothiophen-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 77299278) has the molecular formula C15H15FN2O6S2 and a molecular weight of 402.43 g/mol. Its IUPAC name is 6-[[2-carboxy-2-(4-fluorothiophen-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[2-carboxy-2-(4-fluorothiophen-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 77299278
• Molecular Formula: C15H15FN2O6S2
• Molecular Weight: 402.43 g/mol
• Exact Mass: 402.04
• IUPAC Name: 6-[[2-carboxy-2-(4-fluorothiophen-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)SC2C(NC(=O)C(C(=O)O)c3cscc3F)C(=O)N2C1C(=O)O
• InChI: InChI=1S/C15H15FN2O6S2/c1-15(2)9(14(23)24)18-11(20)8(12(18)26-15)17-10(19)7(13(21)22)5-3-25-4-6(5)16/h3-4,7-9,12H,1-2H3,(H,17,19)(H,21,22)(H,23,24)
• InChIKey: CIBRUGGSHWPXGX-UHFFFAOYSA-N
• XLogP: 0.69
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.43
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2-carboxy-2-(4-fluorothiophen-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of 6-[[2-carboxy-2-(4-fluorothiophen-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 77299278) is 6-[[2-carboxy-2-(4-fluorothiophen-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for 6-[[2-carboxy-2-(4-fluorothiophen-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for 6-[[2-carboxy-2-(4-fluorothiophen-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)SC2C(NC(=O)C(C(=O)O)c3cscc3F)C(=O)N2C1C(=O)O.

What is the InChIKey of 6-[[2-carboxy-2-(4-fluorothiophen-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is CIBRUGGSHWPXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O6S2/c1-15(2)9(14(23)24)18-11(20)8(12(18)26-15)17-10(19)7(13(21)22)5-3-25-4-6(5)16/h3-4,7-9,12H,1-2H3,(H,17,19)(H,21,22)(H,23,24).

What are the key properties of 6-[[2-carboxy-2-(4-fluorothiophen-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

6-[[2-carboxy-2-(4-fluorothiophen-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 402.43 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-carboxy-2-(4-fluorothiophen-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 77299278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).